(3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

C33H37N3O5 — CID 70325560

About (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 70325560) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• PubChem CID: 70325560
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-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]3c3cc(O)cc(-c4ccccc4)c3)C3CC3)cc21
• InChI: InChI=1S/C33H37N3O5/c1-40-15-5-14-35-30-19-26(10-11-31(30)41-21-32(35)38)36(25-8-9-25)33(39)29-20-34-13-12-28(29)24-16-23(17-27(37)18-24)22-6-3-2-4-7-22/h2-4,6-7,10-11,16-19,25,28-29,34,37H,5,8-9,12-15,20-21H2,1H3/t28-,29+/m1/s1
• InChIKey: BXUSINGBYHSHSL-WDYNHAJCSA-N
• XLogP: 4.71
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 70325560) is (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-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-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-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]3c3cc(O)cc(-c4ccccc4)c3)C3CC3)cc21.

What is the InChIKey of (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The InChIKey is BXUSINGBYHSHSL-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-40-15-5-14-35-30-19-26(10-11-31(30)41-21-32(35)38)36(25-8-9-25)33(39)29-20-34-13-12-28(29)24-16-23(17-27(37)18-24)22-6-3-2-4-7-22/h2-4,6-7,10-11,16-19,25,28-29,34,37H,5,8-9,12-15,20-21H2,1H3/t28-,29+/m1/s1.

What are the key properties of (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

(3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-cyclopropyl-4-(3-hydroxy-5-phenylphenyl)-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 70325560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).