1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one

C35H47N5O2 — CID 159766862

About 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one

1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one (PubChem CID 159766862) has the molecular formula C35H47N5O2 and a molecular weight of 569.79 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one
• PubChem CID: 159766862
• Molecular Formula: C35H47N5O2
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.37
• IUPAC Name: 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one
• SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Cc3ccccc32)ccc1CCCCC(=O)N1CCN(CCC(C)(C)C)CC1
• InChI: InChI=1S/C35H47N5O2/c1-26-22-29(34(42)40-25-30-24-36-37(5)32(30)23-28-11-6-8-12-31(28)40)15-14-27(26)10-7-9-13-33(41)39-20-18-38(19-21-39)17-16-35(2,3)4/h6,8,11-12,14-15,22,24H,7,9-10,13,16-21,23,25H2,1-5H3
• InChIKey: KWGZBNLEWVJGEM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one?

The IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one (CID 159766862) is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one.

What is the SMILES notation for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one?

The canonical SMILES for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one is Cc1cc(C(=O)N2Cc3cnn(C)c3Cc3ccccc32)ccc1CCCCC(=O)N1CCN(CCC(C)(C)C)CC1.

What is the InChIKey of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one?

The InChIKey is KWGZBNLEWVJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O2/c1-26-22-29(34(42)40-25-30-24-36-37(5)32(30)23-28-11-6-8-12-31(28)40)15-14-27(26)10-7-9-13-33(41)39-20-18-38(19-21-39)17-16-35(2,3)4/h6,8,11-12,14-15,22,24H,7,9-10,13,16-21,23,25H2,1-5H3.

What are the key properties of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one?

1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one has a molecular weight of 569.79 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one is sourced from PubChem (CID 159766862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).