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

C26H36N6O3 — CID 92986873

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

5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 92986873) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 92986873
• Molecular Formula: C26H36N6O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.28
• IUPAC Name: 5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: Cc1ccc(CN2CCCn3nc(C(=O)N[C@H](C)C(=O)NCCN4CCCCC4)cc3C2=O)cc1
• InChI: InChI=1S/C26H36N6O3/c1-19-7-9-21(10-8-19)18-31-14-6-15-32-23(26(31)35)17-22(29-32)25(34)28-20(2)24(33)27-11-16-30-12-4-3-5-13-30/h7-10,17,20H,3-6,11-16,18H2,1-2H3,(H,27,33)(H,28,34)/t20-/m1/s1
• InChIKey: VQHKDZKAGBGCBC-HXUWFJFHSA-N
• XLogP: 1.96
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 92986873) is 5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for 5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccc(CN2CCCn3nc(C(=O)N[C@H](C)C(=O)NCCN4CCCCC4)cc3C2=O)cc1.

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

The InChIKey is VQHKDZKAGBGCBC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-19-7-9-21(10-8-19)18-31-14-6-15-32-23(26(31)35)17-22(29-32)25(34)28-20(2)24(33)27-11-16-30-12-4-3-5-13-30/h7-10,17,20H,3-6,11-16,18H2,1-2H3,(H,27,33)(H,28,34)/t20-/m1/s1.

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

5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 92986873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).