3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H47N9O4 — CID 166461850

About 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461850) has the molecular formula C42H47N9O4 and a molecular weight of 741.90 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461850
• Molecular Formula: C42H47N9O4
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.38
• IUPAC Name: 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2[nH]c(-c3ccnc(-c4ccc(N5CCN(CC6CCN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4)c3)cc2C(=O)N1
• InChI: InChI=1S/C42H47N9O4/c1-26-22-34-31(40(53)44-26)24-33(45-34)29-12-15-43-32(23-29)28-6-8-30(9-7-28)49-20-18-48(19-21-49)25-27-13-16-50(17-14-27)35-4-3-5-36-39(35)47(2)42(55)51(36)37-10-11-38(52)46-41(37)54/h3-9,12,15,23-24,26-27,37,45H,10-11,13-14,16-22,25H2,1-2H3,(H,44,53)(H,46,52,54)/t26-,37?/m1/s1
• InChIKey: DGIUSCIPNCXMLW-MFZKXUBOSA-N
• XLogP: 4.09
• TPSA: 140.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461850) is 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1Cc2[nH]c(-c3ccnc(-c4ccc(N5CCN(CC6CCN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4)c3)cc2C(=O)N1.

What is the InChIKey of 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is DGIUSCIPNCXMLW-MFZKXUBOSA-N. The full InChI is InChI=1S/C42H47N9O4/c1-26-22-34-31(40(53)44-26)24-33(45-34)29-12-15-43-32(23-29)28-6-8-30(9-7-28)49-20-18-48(19-21-49)25-27-13-16-50(17-14-27)35-4-3-5-36-39(35)47(2)42(55)51(36)37-10-11-38(52)46-41(37)54/h3-9,12,15,23-24,26-27,37,45H,10-11,13-14,16-22,25H2,1-2H3,(H,44,53)(H,46,52,54)/t26-,37?/m1/s1.

What are the key properties of 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 741.90 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[4-[[4-[4-[4-[(6R)-6-methyl-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).