3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H49N9O4 — CID 167288721

About 3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288721) has the molecular formula C44H49N9O4 and a molecular weight of 767.94 g/mol. Its IUPAC name is 3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-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-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288721
• Molecular Formula: C44H49N9O4
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.39
• IUPAC Name: 3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(N2CCN(CC3CCN(c4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1-c1cc(-c2cc3c([nH]2)C2(CC2)CNC3=O)ccn1
• InChI: InChI=1S/C44H49N9O4/c1-27-21-30(3-5-32(27)35-22-29(9-14-45-35)34-24-33-40(47-34)44(12-13-44)26-46-41(33)55)52-19-17-50(18-20-52)25-28-10-15-51(16-11-28)31-4-6-36-38(23-31)49(2)43(57)53(36)37-7-8-39(54)48-42(37)56/h3-6,9,14,21-24,28,37,47H,7-8,10-13,15-20,25-26H2,1-2H3,(H,46,55)(H,48,54,56)
• InChIKey: MPXICTVOYBQJFI-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 140.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	4.50
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-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-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-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167288721) is 3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-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-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-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-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(N2CCN(CC3CCN(c4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1-c1cc(-c2cc3c([nH]2)C2(CC2)CNC3=O)ccn1.

What is the InChIKey of 3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is MPXICTVOYBQJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N9O4/c1-27-21-30(3-5-32(27)35-22-29(9-14-45-35)34-24-33-40(47-34)44(12-13-44)26-46-41(33)55)52-19-17-50(18-20-52)25-28-10-15-51(16-11-28)31-4-6-36-38(23-31)49(2)43(57)53(36)37-7-8-39(54)48-42(37)56/h3-6,9,14,21-24,28,37,47H,7-8,10-13,15-20,25-26H2,1-2H3,(H,46,55)(H,48,54,56).

What are the key properties of 3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)-2-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-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 767.94 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[4-[[4-[3-methyl-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-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 167288721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).