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

C29H38ClN3O3 — CID 147668485

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

4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid (PubChem CID 147668485) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is 4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid
• PubChem CID: 147668485
• Molecular Formula: C29H38ClN3O3
• Molecular Weight: 512.09 g/mol
• Exact Mass: 511.26
• IUPAC Name: 4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid
• SMILES: CC1CC(C)(N2C=C3CC(C#N)CCC3(c3ccc(CCC(C)(C)C)c(Cl)c3)NC2=O)CC1C(=O)O
• InChI: InChI=1S/C29H38ClN3O3/c1-18-14-28(5,15-23(18)25(34)35)33-17-22-12-19(16-31)8-11-29(22,32-26(33)36)21-7-6-20(24(30)13-21)9-10-27(2,3)4/h6-7,13,17-19,23H,8-12,14-15H2,1-5H3,(H,32,36)(H,34,35)
• InChIKey: GMTQSYJKWANKGQ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.09
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid (CID 147668485) is 4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid.

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

The canonical SMILES for 4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid is CC1CC(C)(N2C=C3CC(C#N)CCC3(c3ccc(CCC(C)(C)C)c(Cl)c3)NC2=O)CC1C(=O)O.

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

The InChIKey is GMTQSYJKWANKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O3/c1-18-14-28(5,15-23(18)25(34)35)33-17-22-12-19(16-31)8-11-29(22,32-26(33)36)21-7-6-20(24(30)13-21)9-10-27(2,3)4/h6-7,13,17-19,23H,8-12,14-15H2,1-5H3,(H,32,36)(H,34,35).

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

4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid has a molecular weight of 512.09 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-cyano-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]-2,4-dimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 147668485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).