(3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide

C35H53N3O6 — CID 163420303

About (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide

(3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide (PubChem CID 163420303) has the molecular formula C35H53N3O6 and a molecular weight of 611.82 g/mol. Its IUPAC name is (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide
• PubChem CID: 163420303
• Molecular Formula: C35H53N3O6
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.39
• IUPAC Name: (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide
• SMILES: CCOCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3C=NC[C@@H](C(=O)CCCC(COCC)CC(C)C)C3)C3CC3)cc21
• InChI: InChI=1S/C35H53N3O6/c1-7-42-17-16-37-30-20-29(14-15-32(30)44-35(5,6)34(37)41)38(28-12-13-28)33(40)27-19-26(21-36-22-27)31(39)11-9-10-25(18-24(3)4)23-43-8-2/h14-15,20,22,24-28H,7-13,16-19,21,23H2,1-6H3/t25?,26-,27+/m0/s1
• InChIKey: AHXAPZYFDDSHDY-GDRMZMBQSA-N
• XLogP: 5.87
• TPSA: 97.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
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)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide?

The IUPAC name of (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide (CID 163420303) is (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide.

What is the SMILES notation for (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide?

The canonical SMILES for (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide is CCOCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3C=NC[C@@H](C(=O)CCCC(COCC)CC(C)C)C3)C3CC3)cc21.

What is the InChIKey of (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide?

The InChIKey is AHXAPZYFDDSHDY-GDRMZMBQSA-N. The full InChI is InChI=1S/C35H53N3O6/c1-7-42-17-16-37-30-20-29(14-15-32(30)44-35(5,6)34(37)41)38(28-12-13-28)33(40)27-19-26(21-36-22-27)31(39)11-9-10-25(18-24(3)4)23-43-8-2/h14-15,20,22,24-28H,7-13,16-19,21,23H2,1-6H3/t25?,26-,27+/m0/s1.

What are the key properties of (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide?

(3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide has a molecular weight of 611.82 g/mol, XLogP of 5.87, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-cyclopropyl-N-[4-(2-ethoxyethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[5-(ethoxymethyl)-7-methyloctanoyl]-2,3,4,5-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 163420303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).