2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid

C25H25ClN4O3 — CID 143846733

About 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid

2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid (PubChem CID 143846733) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid
• PubChem CID: 143846733
• Molecular Formula: C25H25ClN4O3
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.16
• IUPAC Name: 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid
• SMILES: COc1ccc(CN(C2=CC(Cl)=NN3C(C(=O)O)=CCCC(C)=C23)c2ccc(C)cn2)cc1
• InChI: InChI=1S/C25H25ClN4O3/c1-16-7-12-23(27-14-16)29(15-18-8-10-19(33-3)11-9-18)21-13-22(26)28-30-20(25(31)32)6-4-5-17(2)24(21)30/h6-14H,4-5,15H2,1-3H3,(H,31,32)
• InChIKey: FCYHHOFPGKTPSW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid?

The IUPAC name of 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid (CID 143846733) is 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid.

What is the SMILES notation for 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid?

The canonical SMILES for 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid is COc1ccc(CN(C2=CC(Cl)=NN3C(C(=O)O)=CCCC(C)=C23)c2ccc(C)cn2)cc1.

What is the InChIKey of 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid?

The InChIKey is FCYHHOFPGKTPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-16-7-12-23(27-14-16)29(15-18-8-10-19(33-3)11-9-18)21-13-22(26)28-30-20(25(31)32)6-4-5-17(2)24(21)30/h6-14H,4-5,15H2,1-3H3,(H,31,32).

What are the key properties of 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid?

2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid has a molecular weight of 464.95 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-5-methyl-6,7-dihydropyridazino[1,6-a]azepine-9-carboxylic acid is sourced from PubChem (CID 143846733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).