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

C42H47N9O4 — CID 167288809

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

3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288809) has the molecular formula C42H47N9O4 and a molecular weight of 741.90 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288809
• Molecular Formula: C42H47N9O4
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.38
• IUPAC Name: 3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CCC4CCN(c5ccc(-c6cc(-c7cc8c([nH]7)CCNC8=O)ccn6)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C42H47N9O4/c1-47-38-25-31(6-7-36(38)51(42(47)55)37-8-9-39(52)46-41(37)54)50-22-20-48(21-23-50)17-12-27-13-18-49(19-14-27)30-4-2-28(3-5-30)34-24-29(10-15-43-34)35-26-32-33(45-35)11-16-44-40(32)53/h2-7,10,15,24-27,37,45H,8-9,11-14,16-23H2,1H3,(H,44,53)(H,46,52,54)
• InChIKey: DANGGGKWGHKIIG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 140.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• 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-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (CID 167288809) is 3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CCC4CCN(c5ccc(-c6cc(-c7cc8c([nH]7)CCNC8=O)ccn6)cc5)CC4)CC3)cc21.

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

The InChIKey is DANGGGKWGHKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O4/c1-47-38-25-31(6-7-36(38)51(42(47)55)37-8-9-39(52)46-41(37)54)50-22-20-48(21-23-50)17-12-27-13-18-49(19-14-27)30-4-2-28(3-5-30)34-24-29(10-15-43-34)35-26-32-33(45-35)11-16-44-40(32)53/h2-7,10,15,24-27,37,45H,8-9,11-14,16-23H2,1H3,(H,44,53)(H,46,52,54).

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

3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 741.90 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-oxo-5-[4-[2-[1-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167288809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).