2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C39H42ClN7O4 — CID 167374376

About 2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 167374376) has the molecular formula C39H42ClN7O4 and a molecular weight of 708.26 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 167374376
• Molecular Formula: C39H42ClN7O4
• Molecular Weight: 708.26 g/mol
• Exact Mass: 707.30
• IUPAC Name: 2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](NC[C@@H]4CCC(=O)N4)CC5)c3C)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C39H42ClN7O4/c1-22-25(6-4-7-26(22)30-16-23-10-12-29(35(23)38(44-30)51-3)41-17-24-11-13-33(48)43-24)27-8-5-9-28(36(27)40)31-18-42-32(37(45-31)50-2)19-47-20-39(21-47)15-14-34(49)46-39/h4-9,16,18,24,29,41H,10-15,17,19-21H2,1-3H3,(H,43,48)(H,46,49)/t24-,29-/m0/s1
• InChIKey: FNZFBYMVYBCRAM-OUTSHDOLSA-N
• XLogP: 5.17
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.26
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 167374376) is 2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

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

The canonical SMILES for 2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](NC[C@@H]4CCC(=O)N4)CC5)c3C)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1.

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

The InChIKey is FNZFBYMVYBCRAM-OUTSHDOLSA-N. The full InChI is InChI=1S/C39H42ClN7O4/c1-22-25(6-4-7-26(22)30-16-23-10-12-29(35(23)38(44-30)51-3)41-17-24-11-13-33(48)43-24)27-8-5-9-28(36(27)40)31-18-42-32(37(45-31)50-2)19-47-20-39(21-47)15-14-34(49)46-39/h4-9,16,18,24,29,41H,10-15,17,19-21H2,1-3H3,(H,43,48)(H,46,49)/t24-,29-/m0/s1.

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

2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 708.26 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 167374376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).