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

C29H38ClNO3 — CID 158289157

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

3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 158289157) has the molecular formula C29H38ClNO3 and a molecular weight of 484.08 g/mol. Its IUPAC name is 3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 158289157
• Molecular Formula: C29H38ClNO3
• Molecular Weight: 484.08 g/mol
• Exact Mass: 483.25
• IUPAC Name: 3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(C)(C)CCc1ccc([C@]23CCC(C)(C)CC2=CN(C24CC(C(=O)O)(C2)C4)C(=O)C3)cc1Cl
• InChI: InChI=1S/C29H38ClNO3/c1-25(2,3)9-8-19-6-7-20(12-22(19)30)29-11-10-26(4,5)13-21(29)15-31(23(32)14-29)28-16-27(17-28,18-28)24(33)34/h6-7,12,15H,8-11,13-14,16-18H2,1-5H3,(H,33,34)/t27?,28?,29-/m1/s1
• InChIKey: GLDKNSCHPKIKQG-BVDFDZHASA-N
• XLogP: 6.89
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.08
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 158289157) is 3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

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

The canonical SMILES for 3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)(C)CCc1ccc([C@]23CCC(C)(C)CC2=CN(C24CC(C(=O)O)(C2)C4)C(=O)C3)cc1Cl.

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

The InChIKey is GLDKNSCHPKIKQG-BVDFDZHASA-N. The full InChI is InChI=1S/C29H38ClNO3/c1-25(2,3)9-8-19-6-7-20(12-22(19)30)29-11-10-26(4,5)13-21(29)15-31(23(32)14-29)28-16-27(17-28,18-28)24(33)34/h6-7,12,15H,8-11,13-14,16-18H2,1-5H3,(H,33,34)/t27?,28?,29-/m1/s1.

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

3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 484.08 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 158289157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).