N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide

C30H36N6O3 — CID 135440450

About N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide

N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide (PubChem CID 135440450) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide
• PubChem CID: 135440450
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
• InChI: InChI=1S/C30H36N6O3/c37-28-26(14-13-24(22-7-3-1-4-8-22)20-35(28)19-21-11-12-21)31-29(38)34-17-15-25(16-18-34)36-30(39)32-27(33-36)23-9-5-2-6-10-23/h1-10,21,24-26H,11-20H2,(H,31,38)(H,32,33,39)/t24-,26-/m1/s1
• InChIKey: ANPOMVNSKAJOBS-AOYPEHQESA-N
• XLogP: 3.77
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide (CID 135440450) is N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1.

What is the InChIKey of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide?

The InChIKey is ANPOMVNSKAJOBS-AOYPEHQESA-N. The full InChI is InChI=1S/C30H36N6O3/c37-28-26(14-13-24(22-7-3-1-4-8-22)20-35(28)19-21-11-12-21)31-29(38)34-17-15-25(16-18-34)36-30(39)32-27(33-36)23-9-5-2-6-10-23/h1-10,21,24-26H,11-20H2,(H,31,38)(H,32,33,39)/t24-,26-/m1/s1.

What are the key properties of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide?

N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 135440450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).