3-[1-({3-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]phenyl}carbonyl)piperidin-4-yl]-6-(4-fluoro-2-methoxyphenyl)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

HCID 70976262
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기본 정보

표준 SMILES
CCOc1cc2c(cc1OC)C(c1cccc(C(=O)N3CCC(n4c(=O)c5sc(-c6ccc(F)cc6OC)cc5n(Cc5nc(COC)no5)c4=O)CC3)c1)=N[C@@H]1CCSC[C@H]21
InChIKey
QTBBRDNHTOYZEM-CZNDPXEESA-N
분자식
C45H45FN6O8S2
평균 분자량
881 g/mol

이름 및 식별자

우선 이름
3-[1-({3-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]phenyl}carbonyl)piperidin-4-yl]-6-(4-fluoro-2-methoxyphenyl)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
IUPAC
3-[1-[3-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoyl]piperidin-4-yl]-6-(4-fluoro-2-methoxyphenyl)-1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

이름 및 동의어

SCHEMBL13721535QTBBRDNHTOYZEM-CZNDPXEESA-N3-[1-({3-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]phenyl}carbonyl)piperidin-4-yl]-6-(4-fluoro-2-methoxyphenyl)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

데이터베이스 식별자

PubChem CID
70976262

물성

구조 계산 물성

XLogP
6
극성 표면적
203 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
14
회전 가능 결합 수
12
무거운 원자 수
62

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