2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C27H25N7O4 — CID 163297343

About 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 163297343) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 163297343
• Molecular Formula: C27H25N7O4
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: Cc1ccn2c(C(=O)NCc3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)c(C)nc2c1
• InChI: InChI=1S/C27H25N7O4/c1-18-11-12-33-25(13-18)29-19(2)26(33)27(35)28-14-20-5-9-24(10-6-20)38-17-22-16-32(31-30-22)15-21-3-7-23(8-4-21)34(36)37/h3-13,16H,14-15,17H2,1-2H3,(H,28,35)
• InChIKey: FZWGYANMNAJCAN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 129.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 163297343) is 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is Cc1ccn2c(C(=O)NCc3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)c(C)nc2c1.

What is the InChIKey of 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is FZWGYANMNAJCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4/c1-18-11-12-33-25(13-18)29-19(2)26(33)27(35)28-14-20-5-9-24(10-6-20)38-17-22-16-32(31-30-22)15-21-3-7-23(8-4-21)34(36)37/h3-13,16H,14-15,17H2,1-2H3,(H,28,35).

What are the key properties of 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 163297343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).