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

C29H38ClNO3 — CID 162027937

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

3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 162027937) has the molecular formula C29H38ClNO3 and a molecular weight of 484.08 g/mol. Its IUPAC name is 3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 162027937
• Molecular Formula: C29H38ClNO3
• Molecular Weight: 484.08 g/mol
• Exact Mass: 483.25
• IUPAC Name: 3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: C[C@@H]1CCC2(c3ccc(CCC(C)(C)C)c(Cl)c3)CC(=O)N(C34CC(C(=O)O)(C3)C4)C=C2[C@@H]1C
• InChI: InChI=1S/C29H38ClNO3/c1-18-8-11-29(21-7-6-20(23(30)12-21)9-10-26(3,4)5)13-24(32)31(14-22(29)19(18)2)28-15-27(16-28,17-28)25(33)34/h6-7,12,14,18-19H,8-11,13,15-17H2,1-5H3,(H,33,34)/t18-,19-,27?,28?,29?/m1/s1
• InChIKey: YVQBXIVTQGHGMU-NXLREEMTSA-N
• XLogP: 6.75
• 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	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 162027937) is 3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

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

The canonical SMILES for 3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is C[C@@H]1CCC2(c3ccc(CCC(C)(C)C)c(Cl)c3)CC(=O)N(C34CC(C(=O)O)(C3)C4)C=C2[C@@H]1C.

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

The InChIKey is YVQBXIVTQGHGMU-NXLREEMTSA-N. The full InChI is InChI=1S/C29H38ClNO3/c1-18-8-11-29(21-7-6-20(23(30)12-21)9-10-26(3,4)5)13-24(32)31(14-22(29)19(18)2)28-15-27(16-28,17-28)25(33)34/h6-7,12,14,18-19H,8-11,13,15-17H2,1-5H3,(H,33,34)/t18-,19-,27?,28?,29?/m1/s1.

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

3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 484.08 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 162027937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).