3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C29H39ClN2O3 — CID 139548734

About 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 139548734) has the molecular formula C29H39ClN2O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 139548734
• Molecular Formula: C29H39ClN2O3
• Molecular Weight: 499.10 g/mol
• Exact Mass: 498.26
• IUPAC Name: 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(C)C1CC[C@]2(c3ccc(CCC(C)(C)C)c(Cl)c3)NC(=O)N(C34CC(C(=O)O)(C3)C4)C=C2C1
• InChI: InChI=1S/C29H39ClN2O3/c1-18(2)20-9-11-29(21-7-6-19(23(30)13-21)8-10-26(3,4)5)22(12-20)14-32(25(35)31-29)28-15-27(16-28,17-28)24(33)34/h6-7,13-14,18,20H,8-12,15-17H2,1-5H3,(H,31,35)(H,33,34)/t20?,27?,28?,29-/m1/s1
• InChIKey: HJQWTSPJCCAUSF-FLMKPNCESA-N
• XLogP: 6.89
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.10
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 139548734) is 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)C1CC[C@]2(c3ccc(CCC(C)(C)C)c(Cl)c3)NC(=O)N(C34CC(C(=O)O)(C3)C4)C=C2C1.

What is the InChIKey of 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is HJQWTSPJCCAUSF-FLMKPNCESA-N. The full InChI is InChI=1S/C29H39ClN2O3/c1-18(2)20-9-11-29(21-7-6-19(23(30)13-21)8-10-26(3,4)5)22(12-20)14-32(25(35)31-29)28-15-27(16-28,17-28)24(33)34/h6-7,13-14,18,20H,8-12,15-17H2,1-5H3,(H,31,35)(H,33,34)/t20?,27?,28?,29-/m1/s1.

What are the key properties of 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 499.10 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 139548734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).