N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide

C43H48N4O2 — CID 3641482

About N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide

N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide (PubChem CID 3641482) has the molecular formula C43H48N4O2 and a molecular weight of 652.88 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
• PubChem CID: 3641482
• Molecular Formula: C43H48N4O2
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.38
• IUPAC Name: N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
• SMILES: CCC(C)C(C(=O)Nc1ccc(N2CC(C)CC(C)C2)cc1)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)n(C)c2ccccc12
• InChI: InChI=1S/C43H48N4O2/c1-7-30(5)39(42(48)44-32-20-22-33(23-21-32)46-25-28(3)24-29(4)26-46)47-41(34-12-8-9-13-35(34)43(47)49)38-36-14-10-11-15-37(36)45(6)40(38)31-18-16-27(2)17-19-31/h8-23,28-30,39,41H,7,24-26H2,1-6H3,(H,44,48)
• InChIKey: KKTFFLGHBHXQQW-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide?

The IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide (CID 3641482) is N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide.

What is the SMILES notation for N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide?

The canonical SMILES for N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide is CCC(C)C(C(=O)Nc1ccc(N2CC(C)CC(C)C2)cc1)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)n(C)c2ccccc12.

What is the InChIKey of N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide?

The InChIKey is KKTFFLGHBHXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O2/c1-7-30(5)39(42(48)44-32-20-22-33(23-21-32)46-25-28(3)24-29(4)26-46)47-41(34-12-8-9-13-35(34)43(47)49)38-36-14-10-11-15-37(36)45(6)40(38)31-18-16-27(2)17-19-31/h8-23,28-30,39,41H,7,24-26H2,1-6H3,(H,44,48).

What are the key properties of N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide?

N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide has a molecular weight of 652.88 g/mol, XLogP of 9.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 3641482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).