5-benzyl-N-[(2R)-butan-2-yl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C29H42N6O3 — CID 93332452

About 5-benzyl-N-[(2R)-butan-2-yl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-benzyl-N-[(2R)-butan-2-yl]-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 93332452) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 5-benzyl-N-[(2R)-butan-2-yl]-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: 5-benzyl-N-[(2R)-butan-2-yl]-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: 93332452
• Molecular Formula: C29H42N6O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.33
• IUPAC Name: 5-benzyl-N-[(2R)-butan-2-yl]-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: CC[C@@H](C)N(CCC(=O)NCCN1CCCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
• InChI: InChI=1S/C29H42N6O3/c1-3-23(2)34(19-13-27(36)30-14-20-32-15-8-5-9-16-32)28(37)25-21-26-29(38)33(17-10-18-35(26)31-25)22-24-11-6-4-7-12-24/h4,6-7,11-12,21,23H,3,5,8-10,13-20,22H2,1-2H3,(H,30,36)/t23-/m1/s1
• InChIKey: FNTXLEWXHVBWGQ-HSZRJFAPSA-N
• XLogP: 3.16
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2R)-butan-2-yl]-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 5-benzyl-N-[(2R)-butan-2-yl]-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 93332452) is 5-benzyl-N-[(2R)-butan-2-yl]-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 5-benzyl-N-[(2R)-butan-2-yl]-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 5-benzyl-N-[(2R)-butan-2-yl]-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 CC[C@@H](C)N(CCC(=O)NCCN1CCCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O.

What is the InChIKey of 5-benzyl-N-[(2R)-butan-2-yl]-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 FNTXLEWXHVBWGQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-3-23(2)34(19-13-27(36)30-14-20-32-15-8-5-9-16-32)28(37)25-21-26-29(38)33(17-10-18-35(26)31-25)22-24-11-6-4-7-12-24/h4,6-7,11-12,21,23H,3,5,8-10,13-20,22H2,1-2H3,(H,30,36)/t23-/m1/s1.

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

5-benzyl-N-[(2R)-butan-2-yl]-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 522.69 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(2R)-butan-2-yl]-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 93332452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).