N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate

C38H61N5O7 — CID 161466623

About N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate

N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate (PubChem CID 161466623) has the molecular formula C38H61N5O7 and a molecular weight of 699.93 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate
• PubChem CID: 161466623
• Molecular Formula: C38H61N5O7
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.46
• IUPAC Name: N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate
• SMILES: COCCCc1nc(N2CCOCC2)cc(C)c1C(=O)NCCCC(C)(C)C.COCCCc1nc(N2CCOCC2)cc(C)c1C(=O)OC
• InChI: InChI=1S/C22H37N3O3.C16H24N2O4/c1-17-16-19(25-11-14-28-15-12-25)24-18(8-6-13-27-5)20(17)21(26)23-10-7-9-22(2,3)4;1-12-11-14(18-6-9-22-10-7-18)17-13(5-4-8-20-2)15(12)16(19)21-3/h16H,6-15H2,1-5H3,(H,23,26);11H,4-10H2,1-3H3
• InChIKey: WCNHLTOXTJEILF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate?

The IUPAC name of N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate (CID 161466623) is N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate.

What is the SMILES notation for N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate?

The canonical SMILES for N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate is COCCCc1nc(N2CCOCC2)cc(C)c1C(=O)NCCCC(C)(C)C.COCCCc1nc(N2CCOCC2)cc(C)c1C(=O)OC.

What is the InChIKey of N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate?

The InChIKey is WCNHLTOXTJEILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.C16H24N2O4/c1-17-16-19(25-11-14-28-15-12-25)24-18(8-6-13-27-5)20(17)21(26)23-10-7-9-22(2,3)4;1-12-11-14(18-6-9-22-10-7-18)17-13(5-4-8-20-2)15(12)16(19)21-3/h16H,6-15H2,1-5H3,(H,23,26);11H,4-10H2,1-3H3.

What are the key properties of N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate?

N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate has a molecular weight of 699.93 g/mol, XLogP of 4.95, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpentyl)-2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide;methyl 2-(3-methoxypropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 161466623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).