carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

C28H25N7O4 — CID 90731949

About carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 90731949) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
• PubChem CID: 90731949
• Molecular Formula: C28H25N7O4
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.20
• IUPAC Name: carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
• SMILES: NC(=O)OC(=O)C1CCC(c2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C28H25N7O4/c29-25-24-23(19-11-6-16-12-13-22(33-21(16)14-19)38-20-4-2-1-3-5-20)34-26(35(24)32-15-31-25)17-7-9-18(10-8-17)27(36)39-28(30)37/h1-6,11-15,17-18H,7-10H2,(H2,30,37)(H2,29,31,32)
• InChIKey: SMMJNMSLDVRCDE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 160.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The IUPAC name of carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 90731949) is carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The canonical SMILES for carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is NC(=O)OC(=O)C1CCC(c2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnn23)CC1.

What is the InChIKey of carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The InChIKey is SMMJNMSLDVRCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c29-25-24-23(19-11-6-16-12-13-22(33-21(16)14-19)38-20-4-2-1-3-5-20)34-26(35(24)32-15-31-25)17-7-9-18(10-8-17)27(36)39-28(30)37/h1-6,11-15,17-18H,7-10H2,(H2,30,37)(H2,29,31,32).

What are the key properties of carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90731949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).