기본 정보
- 표준 SMILES
CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1- InChIKey
ZACFWGIFQREPAF-SANMLTNESA-N- 분자식
- C37H42N8O4
- 평균 분자량
- 662.8 g/mol
이름 및 식별자
- 우선 이름
- 2-{5-[5-((S)-2-Ethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one
- IUPAC
- 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
이름 및 동의어
SCHEMBL14912829SCHEMBL30512274ZACFWGIFQREPAF-SANMLTNESA-N2-{5-[5-((S)-2-Ethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one2-{5-[5-((S)-2-Ethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro[3,4']bipyridinyl-2'-yl}-6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one
데이터베이스 식별자
- PubChem CID
- 86684290
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 119 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,330
관련 반응
2건
화합물 노트
불러오는 중…