1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one

C34H38N6O2 — CID 135736052

About 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one

1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one (PubChem CID 135736052) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
• PubChem CID: 135736052
• Molecular Formula: C34H38N6O2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.31
• IUPAC Name: 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
• SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CCC(=O)N1CCC(NCc2ccccc2)CC1
• InChI: InChI=1S/C34H38N6O2/c1-24-20-27(34(42)40-23-28-22-36-38(2)33(28)37-30-10-6-7-11-31(30)40)13-12-26(24)14-15-32(41)39-18-16-29(17-19-39)35-21-25-8-4-3-5-9-25/h3-13,20,22,29,35,37H,14-19,21,23H2,1-2H3
• InChIKey: MCRZZLHINUPDET-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one?

The IUPAC name of 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one (CID 135736052) is 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one.

What is the SMILES notation for 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one?

The canonical SMILES for 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CCC(=O)N1CCC(NCc2ccccc2)CC1.

What is the InChIKey of 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one?

The InChIKey is MCRZZLHINUPDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-24-20-27(34(42)40-23-28-22-36-38(2)33(28)37-30-10-6-7-11-31(30)40)13-12-26(24)14-15-32(41)39-18-16-29(17-19-39)35-21-25-8-4-3-5-9-25/h3-13,20,22,29,35,37H,14-19,21,23H2,1-2H3.

What are the key properties of 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one?

1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one has a molecular weight of 562.72 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one is sourced from PubChem (CID 135736052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).