(5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide

C30H44N4O6 — CID 70316694

About (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide

(5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide (PubChem CID 70316694) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide
• PubChem CID: 70316694
• Molecular Formula: C30H44N4O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.33
• IUPAC Name: (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CNC[C@@H](NC(=O)CC4CCOCC4)C3)C3CC3)cc21
• InChI: InChI=1S/C30H44N4O6/c1-30(2)29(37)33(11-4-12-38-3)25-17-24(7-8-26(25)40-30)34(23-5-6-23)28(36)21-16-22(19-31-18-21)32-27(35)15-20-9-13-39-14-10-20/h7-8,17,20-23,31H,4-6,9-16,18-19H2,1-3H3,(H,32,35)/t21?,22-/m0/s1
• InChIKey: UEYZQNFXSRFHSQ-KEKNWZKVSA-N
• XLogP: 2.63
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide?

The IUPAC name of (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide (CID 70316694) is (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide.

What is the SMILES notation for (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide?

The canonical SMILES for (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide is COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CNC[C@@H](NC(=O)CC4CCOCC4)C3)C3CC3)cc21.

What is the InChIKey of (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide?

The InChIKey is UEYZQNFXSRFHSQ-KEKNWZKVSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-30(2)29(37)33(11-4-12-38-3)25-17-24(7-8-26(25)40-30)34(23-5-6-23)28(36)21-16-22(19-31-18-21)32-27(35)15-20-9-13-39-14-10-20/h7-8,17,20-23,31H,4-6,9-16,18-19H2,1-3H3,(H,32,35)/t21?,22-/m0/s1.

What are the key properties of (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide?

(5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide has a molecular weight of 556.70 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide is sourced from PubChem (CID 70316694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).