N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C28H40N6O3 — CID 46049701

About N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46049701) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 46049701
• Molecular Formula: C28H40N6O3
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.32
• IUPAC Name: N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCN(CCC(=O)NCCN1CCCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O
• InChI: InChI=1S/C28H40N6O3/c1-3-32(18-12-26(35)29-13-19-31-14-5-4-6-15-31)27(36)24-20-25-28(37)33(16-7-17-34(25)30-24)21-23-10-8-22(2)9-11-23/h8-11,20H,3-7,12-19,21H2,1-2H3,(H,29,35)
• InChIKey: KGVPXGWSWNWKRR-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46049701) is N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCN(CCC(=O)NCCN1CCCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O.

What is the InChIKey of N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is KGVPXGWSWNWKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-3-32(18-12-26(35)29-13-19-31-14-5-4-6-15-31)27(36)24-20-25-28(37)33(16-7-17-34(25)30-24)21-23-10-8-22(2)9-11-23/h8-11,20H,3-7,12-19,21H2,1-2H3,(H,29,35).

What are the key properties of N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46049701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).