2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one

C42H42Cl2N6O4 — CID 167286643

About 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one

2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 167286643) has the molecular formula C42H42Cl2N6O4 and a molecular weight of 765.74 g/mol. Its IUPAC name is 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 167286643
• Molecular Formula: C42H42Cl2N6O4
• Molecular Weight: 765.74 g/mol
• Exact Mass: 764.26
• IUPAC Name: 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC6(CCC(=O)N6)C4)CC5)c3Cl)c2Cl)cc2c1[C@H](N1CC3(CNC(=O)C3)C1)CC2
• InChI: InChI=1S/C42H42Cl2N6O4/c1-53-39-35-23(9-11-31(35)49-19-41(20-49)17-34(52)45-18-41)15-29(46-39)27-7-3-5-25(37(27)43)26-6-4-8-28(38(26)44)30-16-24-10-12-32(36(24)40(47-30)54-2)50-21-42(22-50)14-13-33(51)48-42/h3-8,15-16,31-32H,9-14,17-22H2,1-2H3,(H,45,52)(H,48,51)/t31-,32+/m1/s1
• InChIKey: COWVTIXEFCWDCQ-ZWXJPIIXSA-N
• XLogP: 6.56
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one (CID 167286643) is 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC6(CCC(=O)N6)C4)CC5)c3Cl)c2Cl)cc2c1[C@H](N1CC3(CNC(=O)C3)C1)CC2.

What is the InChIKey of 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is COWVTIXEFCWDCQ-ZWXJPIIXSA-N. The full InChI is InChI=1S/C42H42Cl2N6O4/c1-53-39-35-23(9-11-31(35)49-19-41(20-49)17-34(52)45-18-41)15-29(46-39)27-7-3-5-25(37(27)43)26-6-4-8-28(38(26)44)30-16-24-10-12-32(36(24)40(47-30)54-2)50-21-42(22-50)14-13-33(51)48-42/h3-8,15-16,31-32H,9-14,17-22H2,1-2H3,(H,45,52)(H,48,51)/t31-,32+/m1/s1.

What are the key properties of 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one?

2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 765.74 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 167286643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).