5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide

C28H33N9O7S — CID 165113243

About 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide

5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide (PubChem CID 165113243) has the molecular formula C28H33N9O7S and a molecular weight of 639.70 g/mol. Its IUPAC name is 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide
• PubChem CID: 165113243
• Molecular Formula: C28H33N9O7S
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.22
• IUPAC Name: 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide
• SMILES: Cn1c(CN(C(=O)c2cnc3cc(N4CCOCC4)nc(OC4CCC(n5ccnc5)CC4)c3c2)S(C)(=O)=O)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C28H33N9O7S/c1-33-21(16-31-28(33)37(39)40)17-36(45(2,41)42)27(38)19-13-23-24(30-15-19)14-25(34-9-11-43-12-10-34)32-26(23)44-22-5-3-20(4-6-22)35-8-7-29-18-35/h7-8,13-16,18,20,22H,3-6,9-12,17H2,1-2H3
• InChIKey: YJGMUJCBUHFETH-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 180.71 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide?

The IUPAC name of 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide (CID 165113243) is 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide.

What is the SMILES notation for 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide?

The canonical SMILES for 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide is Cn1c(CN(C(=O)c2cnc3cc(N4CCOCC4)nc(OC4CCC(n5ccnc5)CC4)c3c2)S(C)(=O)=O)cnc1[N+](=O)[O-].

What is the InChIKey of 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide?

The InChIKey is YJGMUJCBUHFETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O7S/c1-33-21(16-31-28(33)37(39)40)17-36(45(2,41)42)27(38)19-13-23-24(30-15-19)14-25(34-9-11-43-12-10-34)32-26(23)44-22-5-3-20(4-6-22)35-8-7-29-18-35/h7-8,13-16,18,20,22H,3-6,9-12,17H2,1-2H3.

What are the key properties of 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide?

5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide has a molecular weight of 639.70 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 165113243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).