9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

C26H29N3O4S — CID 146440030

About 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 146440030) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
• PubChem CID: 146440030
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
• SMILES: COc1cc2c(cc1-c1ncc(C3CCCCC3)s1)CN(C(C)C)n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C26H29N3O4S/c1-15(2)28-13-17-9-19(25-27-12-24(34-25)16-7-5-4-6-8-16)23(33-3)10-18(17)21-11-22(30)20(26(31)32)14-29(21)28/h9-12,14-16H,4-8,13H2,1-3H3,(H,31,32)
• InChIKey: VHZUWIJRINNLOT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?

The IUPAC name of 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (CID 146440030) is 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

What is the SMILES notation for 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?

The canonical SMILES for 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is COc1cc2c(cc1-c1ncc(C3CCCCC3)s1)CN(C(C)C)n1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?

The InChIKey is VHZUWIJRINNLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-15(2)28-13-17-9-19(25-27-12-24(34-25)16-7-5-4-6-8-16)23(33-3)10-18(17)21-11-22(30)20(26(31)32)14-29(21)28/h9-12,14-16H,4-8,13H2,1-3H3,(H,31,32).

What are the key properties of 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?

9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 479.60 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-cyclohexyl-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 146440030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).