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

C40H42N10O4 — CID 166461605

About 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-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'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461605) has the molecular formula C40H42N10O4 and a molecular weight of 726.84 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'-cyclopropane]-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'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461605
• Molecular Formula: C40H42N10O4
• Molecular Weight: 726.84 g/mol
• Exact Mass: 726.34
• 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'-cyclopropane]-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(CC7)CNC8=O)n6)cc5)CC4)C3)cc21
• InChI: InChI=1S/C40H42N10O4/c1-46-33-18-27(6-7-31(33)50(39(46)54)32-8-9-34(51)45-38(32)53)49-21-24(22-49)20-47-14-16-48(17-15-47)26-4-2-25(3-5-26)36-41-13-10-29(44-36)30-19-28-35(43-30)40(11-12-40)23-42-37(28)52/h2-7,10,13,18-19,24,32,43H,8-9,11-12,14-17,20-23H2,1H3,(H,42,52)(H,45,51,53)
• InChIKey: VGQRTXNAOYFWOR-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 153.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.84
LogP ≤ 5	2.80
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'-cyclopropane]-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'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (CID 166461605) is 3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-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'-cyclopropane]-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'-cyclopropane]-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(CC7)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'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is VGQRTXNAOYFWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N10O4/c1-46-33-18-27(6-7-31(33)50(39(46)54)32-8-9-34(51)45-38(32)53)49-21-24(22-49)20-47-14-16-48(17-15-47)26-4-2-25(3-5-26)36-41-13-10-29(44-36)30-19-28-35(43-30)40(11-12-40)23-42-37(28)52/h2-7,10,13,18-19,24,32,43H,8-9,11-12,14-17,20-23H2,1H3,(H,42,52)(H,45,51,53).

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'-cyclopropane]-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'-cyclopropane]-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 726.84 g/mol, XLogP of 2.80, 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'-cyclopropane]-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 166461605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).