(3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one

C41H43Cl2N5O4 — CID 159943775

About (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one

(3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one (PubChem CID 159943775) has the molecular formula C41H43Cl2N5O4 and a molecular weight of 740.73 g/mol. Its IUPAC name is (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one.

Molecular Properties

• Compound Name: (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one
• PubChem CID: 159943775
• Molecular Formula: C41H43Cl2N5O4
• Molecular Weight: 740.73 g/mol
• Exact Mass: 739.27
• IUPAC Name: (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC[C@H]6CC(=O)N[C@H]6C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC[C@@H]2CC(=O)C[C@@H]2C1
• InChI: InChI=1S/C41H43Cl2N5O4/c1-51-40-26(20-47-15-13-24-17-29(49)18-28(24)22-47)9-11-34(45-40)32-7-3-5-30(38(32)42)31-6-4-8-33(39(31)43)35-12-10-27(41(46-35)52-2)21-48-16-14-25-19-37(50)44-36(25)23-48/h3-12,24-25,28,36H,13-23H2,1-2H3,(H,44,50)/t24-,25+,28-,36+/m1/s1
• InChIKey: OBFMHCTUWRYCON-IVEIQXITSA-N
• XLogP: 7.31
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.73
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one?

The IUPAC name of (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one (CID 159943775) is (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one.

What is the SMILES notation for (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one?

The canonical SMILES for (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC[C@H]6CC(=O)N[C@H]6C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC[C@@H]2CC(=O)C[C@@H]2C1.

What is the InChIKey of (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one?

The InChIKey is OBFMHCTUWRYCON-IVEIQXITSA-N. The full InChI is InChI=1S/C41H43Cl2N5O4/c1-51-40-26(20-47-15-13-24-17-29(49)18-28(24)22-47)9-11-34(45-40)32-7-3-5-30(38(32)42)31-6-4-8-33(39(31)43)35-12-10-27(41(46-35)52-2)21-48-16-14-25-19-37(50)44-36(25)23-48/h3-12,24-25,28,36H,13-23H2,1-2H3,(H,44,50)/t24-,25+,28-,36+/m1/s1.

What are the key properties of (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one?

(3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one has a molecular weight of 740.73 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-6-[[6-[3-[3-[5-[[(4aR,7aS)-6-oxo-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one is sourced from PubChem (CID 159943775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).