3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione

C42H46N10O4 — CID 167289063

About 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167289063) has the molecular formula C42H46N10O4 and a molecular weight of 754.90 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167289063
• Molecular Formula: C42H46N10O4
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.37
• IUPAC Name: 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC(CN4CCN(c5ccc(-c6nccc(-c7cc8c([nH]7)C7(CCCC7)CNC8=O)n6)cc5)CC4)C3)cc21
• InChI: InChI=1S/C42H46N10O4/c1-48-35-20-29(8-9-33(35)52(41(48)56)34-10-11-36(53)47-40(34)55)51-23-26(24-51)22-49-16-18-50(19-17-49)28-6-4-27(5-7-28)38-43-15-12-31(46-38)32-21-30-37(45-32)42(13-2-3-14-42)25-44-39(30)54/h4-9,12,15,20-21,26,34,45H,2-3,10-11,13-14,16-19,22-25H2,1H3,(H,44,54)(H,47,53,55)
• InChIKey: YMTXIGOBQRMWDU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 153.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.90
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (CID 167289063) is 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC(CN4CCN(c5ccc(-c6nccc(-c7cc8c([nH]7)C7(CCCC7)CNC8=O)n6)cc5)CC4)C3)cc21.

What is the InChIKey of 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YMTXIGOBQRMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N10O4/c1-48-35-20-29(8-9-33(35)52(41(48)56)34-10-11-36(53)47-40(34)55)51-23-26(24-51)22-49-16-18-50(19-17-49)28-6-4-27(5-7-28)38-43-15-12-31(46-38)32-21-30-37(45-32)42(13-2-3-14-42)25-44-39(30)54/h4-9,12,15,20-21,26,34,45H,2-3,10-11,13-14,16-19,22-25H2,1H3,(H,44,54)(H,47,53,55).

What are the key properties of 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 754.90 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167289063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).