(3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide

C29H44N4O6 — CID 163693745

About (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide (PubChem CID 163693745) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide
• PubChem CID: 163693745
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide
• SMILES: CCOCC(C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc3c(c2)N(CCCOC)C(=O)C(C)(C)O3)C2CC2)C1
• InChI: InChI=1S/C29H44N4O6/c1-6-38-18-19(2)31-26(34)20-14-21(17-30-16-20)27(35)33(22-8-9-22)23-10-11-25-24(15-23)32(12-7-13-37-5)28(36)29(3,4)39-25/h10-11,15,19-22,30H,6-9,12-14,16-18H2,1-5H3,(H,31,34)/t19?,20-,21+/m0/s1
• InChIKey: JVEPZXQAGBWSKY-GJGLBJJNSA-N
• XLogP: 2.49
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	2.49
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 (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide (CID 163693745) is (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide.

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

The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide is CCOCC(C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc3c(c2)N(CCCOC)C(=O)C(C)(C)O3)C2CC2)C1.

What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide?

The InChIKey is JVEPZXQAGBWSKY-GJGLBJJNSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-6-38-18-19(2)31-26(34)20-14-21(17-30-16-20)27(35)33(22-8-9-22)23-10-11-25-24(15-23)32(12-7-13-37-5)28(36)29(3,4)39-25/h10-11,15,19-22,30H,6-9,12-14,16-18H2,1-5H3,(H,31,34)/t19?,20-,21+/m0/s1.

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

(3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide has a molecular weight of 544.69 g/mol, XLogP of 2.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 163693745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).