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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Basic information

Standard 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
Molecular formula
C45H45FN6O8S2
Average molar mass
881 g/mol

Names & identifiers

Preferred name
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

Names & synonyms

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

Database identifiers

PubChem CID
70976262

Properties

Computed structural properties

XLogP
6
Topological polar surface area
203 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
14
Rotatable bonds
12
Heavy atoms
62

Related reactions

1 records
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Compound notes

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