(3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

C32H40N4O4 — CID 70951508

About (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 70951508) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• PubChem CID: 70951508
• Molecular Formula: C32H40N4O4
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(N4CC=CCC4)c3)C3CC3)cc21
• InChI: InChI=1S/C32H40N4O4/c1-39-18-6-17-35-29-20-26(11-12-30(29)40-22-31(35)37)36(24-9-10-24)32(38)28-21-33-14-13-27(28)23-7-5-8-25(19-23)34-15-3-2-4-16-34/h2-3,5,7-8,11-12,19-20,24,27-28,33H,4,6,9-10,13-18,21-22H2,1H3/t27-,28+/m1/s1
• InChIKey: AQWKVPJSMLOKQL-IZLXSDGUSA-N
• XLogP: 4.10
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 70951508) is (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(N4CC=CCC4)c3)C3CC3)cc21.

What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The InChIKey is AQWKVPJSMLOKQL-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-39-18-6-17-35-29-20-26(11-12-30(29)40-22-31(35)37)36(24-9-10-24)32(38)28-21-33-14-13-27(28)23-7-5-8-25(19-23)34-15-3-2-4-16-34/h2-3,5,7-8,11-12,19-20,24,27-28,33H,4,6,9-10,13-18,21-22H2,1H3/t27-,28+/m1/s1.

What are the key properties of (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

(3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-cyclopropyl-4-[3-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 70951508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).