3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid

C26H37ClN2O4 — CID 139548630

About 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid

3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid (PubChem CID 139548630) has the molecular formula C26H37ClN2O4 and a molecular weight of 477.05 g/mol. Its IUPAC name is 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
• PubChem CID: 139548630
• Molecular Formula: C26H37ClN2O4
• Molecular Weight: 477.05 g/mol
• Exact Mass: 476.24
• IUPAC Name: 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
• SMILES: COCCC1CCCC2(c3ccc(CCC(C)(C)C)c(Cl)c3)NC(=O)N(CCC(=O)O)C=C12
• InChI: InChI=1S/C26H37ClN2O4/c1-25(2,3)13-9-19-7-8-20(16-22(19)27)26-12-5-6-18(11-15-33-4)21(26)17-29(24(32)28-26)14-10-23(30)31/h7-8,16-18H,5-6,9-15H2,1-4H3,(H,28,32)(H,30,31)
• InChIKey: ZKQCFWLQADPAHT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid?

The IUPAC name of 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid (CID 139548630) is 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid.

What is the SMILES notation for 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid?

The canonical SMILES for 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid is COCCC1CCCC2(c3ccc(CCC(C)(C)C)c(Cl)c3)NC(=O)N(CCC(=O)O)C=C12.

What is the InChIKey of 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid?

The InChIKey is ZKQCFWLQADPAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2O4/c1-25(2,3)13-9-19-7-8-20(16-22(19)27)26-12-5-6-18(11-15-33-4)21(26)17-29(24(32)28-26)14-10-23(30)31/h7-8,16-18H,5-6,9-15H2,1-4H3,(H,28,32)(H,30,31).

What are the key properties of 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid?

3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid has a molecular weight of 477.05 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid is sourced from PubChem (CID 139548630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).