2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one

C45H53N9O4 — CID 167288714

About 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one

2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one (PubChem CID 167288714) has the molecular formula C45H53N9O4 and a molecular weight of 783.98 g/mol. Its IUPAC name is 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
• PubChem CID: 167288714
• Molecular Formula: C45H53N9O4
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.42
• IUPAC Name: 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2O)c2ccc(N3CCC(CN4CCN(c5ccc(-c6cc(-c7cc8c([nH]7)C7(CCCC7)CNC8=O)ccn6)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C45H53N9O4/c1-50-39-25-33(8-9-37(39)54(44(50)58)38-10-11-40(55)49-43(38)57)52-18-13-29(14-19-52)27-51-20-22-53(23-21-51)32-6-4-30(5-7-32)35-24-31(12-17-46-35)36-26-34-41(48-36)45(15-2-3-16-45)28-47-42(34)56/h4-9,12,17,24-26,29,38,43,48,57H,2-3,10-11,13-16,18-23,27-28H2,1H3,(H,47,56)(H,49,55)
• InChIKey: BGICVRQVTVFCNK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 143.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one?

The IUPAC name of 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one (CID 167288714) is 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one.

What is the SMILES notation for 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one?

The canonical SMILES for 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one is Cn1c(=O)n(C2CCC(=O)NC2O)c2ccc(N3CCC(CN4CCN(c5ccc(-c6cc(-c7cc8c([nH]7)C7(CCCC7)CNC8=O)ccn6)cc5)CC4)CC3)cc21.

What is the InChIKey of 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one?

The InChIKey is BGICVRQVTVFCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O4/c1-50-39-25-33(8-9-37(39)54(44(50)58)38-10-11-40(55)49-43(38)57)52-18-13-29(14-19-52)27-51-20-22-53(23-21-51)32-6-4-30(5-7-32)35-24-31(12-17-46-35)36-26-34-41(48-36)45(15-2-3-16-45)28-47-42(34)56/h4-9,12,17,24-26,29,38,43,48,57H,2-3,10-11,13-16,18-23,27-28H2,1H3,(H,47,56)(H,49,55).

What are the key properties of 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one?

2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one has a molecular weight of 783.98 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[[1-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one is sourced from PubChem (CID 167288714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).