1,1-Dimethylethyl 6-(8-((2-benzothiazolylamino)carbonyl)-3,4-dihydro-2(1H)-isoquinolinyl)-3-bromo-2-pyridinecarboxylate

HCID 59447615

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1235036-16-4
표준 SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1Br
InChIKey: MHSIKILHKGQXMY-UHFFFAOYSA-N
분자식: C27H25BrN4O3S
평균 분자량: 565.5 g/mol
단동위원소 질량: 564.08307

이름 및 식별자

우선 이름: 1,1-Dimethylethyl 6-(8-((2-benzothiazolylamino)carbonyl)-3,4-dihydro-2(1H)-isoquinolinyl)-3-bromo-2-pyridinecarboxylate
IUPAC: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-bromopyridine-2-carboxylate
영어명: 2-Pyridinecarboxylic acid, 6-[8-[(2-benzothiazolylaMino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-broMo-, 1,1-diMethylethyl ester
분자식: C27H25BrN4O3S
분자량: 565.48

이름 및 동의어

1235036-16-41,1-Dimethylethyl 6-(8-((2-benzothiazolylamino)carbonyl)-3,4-dihydro-2(1H)-isoquinolinyl)-3-bromo-2-pyridinecarboxylate1,1-Dimethylethyl 6-[8-[(2-benzothiazolylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-bromo-2-pyridinecarboxylateRefChem:213928tert-Butyl 6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-bromopicolinatetert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-bromopyridine-2-carboxylateMHSIKILHKGQXMY-UHFFFAOYSA-NSCHEMBL2507381SCHEMBL29801386SCHEMBL30200544DTXSID00732096CS-D1278

이름 더 보기

2-Pyridinecarboxylic acid, 6-[8-[(2-benzothiazolylamino)carbonyl]-3,4-dihydro-2(1H)-tert-butyl 6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-bromopyridine-2-carboxylate

2-Pyridinecarboxylic acid, 6-[8-[(2-benzothiazolylaMino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-32-PYRIDINECARBOXYLIC ACID, 6-[8-[(2-BENZOTHIAZOLYLAMINO)CARBONYL]-3,4-DIHYDRO-2(1H)-ISOQUINOLINYL]-3-BROMO-, 1,1-DIMETHYLETHYL ESTERDA-46975tert-Butyl 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-bromopyridine-2-carboxylatetert-Butyl6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-bromopicolinate

데이터베이스 식별자

CAS: 1235036-16-4
PubChem CID: 59447615
DTXSID: DTXSID00732096

물성

구조 계산 물성

XLogP: 6.3
극성 표면적: 113 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 6
무거운 원자 수: 36
형식 전하: 0
복잡도: 810

물리화학적 성질

밀도: 1.472 · 1.472±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 8.88 · 8.88±0.70(Predicted)
InChIKey: MHSIKILHKGQXMY-UHFFFAOYSA-N
SMILES: C1(C(OC(C)(C)C)=O)=NC(N2CCC3=C(C2)C(C(NC2=NC4=CC=CC=C4S2)=O)=CC=C3)=CC=C1Br