6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C₃₈H₃₉Cl₂N₇O₄ — CID 170696712

About 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one

6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 170696712) has the molecular formula C₃₈H₃₉Cl₂N₇O₄ and a molecular weight of 728.68 g/mol. Its IUPAC name is 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 170696712
• Molecular Formula: C₃₈H₃₉Cl₂N₇O₄
• Molecular Weight: 728.68 g/mol
• Exact Mass: 727.24
• IUPAC Name: 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4cc5c(cn4)C(=O)N(CCNC[C@@H]4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H39Cl2N7O4/c1-51-32-16-22(5-6-23(32)17-42-19-26-8-10-34(49)46-26)37-36(40)28(11-12-43-37)27-3-2-4-29(35(27)39)31-15-24-21-47(38(50)30(24)20-44-31)14-13-41-18-25-7-9-33(48)45-25/h2-6,11-12,15-16,20,25-26,41-42H,7-10,13-14,17-19,21H2,1H3,(H,45,48)(H,46,49)/t25-,26-/m0/s1
• InChIKey: IMNCBYGFHADJIL-UIOOFZCWSA-N
• XLogP: 4.99
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 170696712) is 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one is COc1cc(-c2nccc(-c3cccc(-c4cc5c(cn4)C(=O)N(CCNC[C@@H]4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The InChIKey is IMNCBYGFHADJIL-UIOOFZCWSA-N. The full InChI is InChI=1S/C38H39Cl2N7O4/c1-51-32-16-22(5-6-23(32)17-42-19-26-8-10-34(49)46-26)37-36(40)28(11-12-43-37)27-3-2-4-29(35(27)39)31-15-24-21-47(38(50)30(24)20-44-31)14-13-41-18-25-7-9-33(48)45-25/h2-6,11-12,15-16,20,25-26,41-42H,7-10,13-14,17-19,21H2,1H3,(H,45,48)(H,46,49)/t25-,26-/m0/s1.

What are the key properties of 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 728.68 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 170696712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170696712 — identifiers, structure, computed properties (public domain)

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