(1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid

C34H34FNO4 — CID 58380216

About (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid

(1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58380216) has the molecular formula C34H34FNO4 and a molecular weight of 539.65 g/mol. Its IUPAC name is (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 58380216
• Molecular Formula: C34H34FNO4
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.25
• IUPAC Name: (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid
• SMILES: Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@]3(C[C@H]3C(=O)O)CN(C)C4=O)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C34H34FNO4/c1-20-7-12-30(35)26(14-20)23-10-8-21(15-25(23)27-6-5-13-33(27,2)3)18-40-22-9-11-24-28(16-22)34(17-29(34)32(38)39)19-36(4)31(24)37/h6-12,14-16,29H,5,13,17-19H2,1-4H3,(H,38,39)/t29-,34+/m0/s1
• InChIKey: UQQNCQKZOGFFDP-ZBWWXOROSA-N
• XLogP: 7.01
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid (CID 58380216) is (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid is Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@]3(C[C@H]3C(=O)O)CN(C)C4=O)cc2C2=CCCC2(C)C)c1.

What is the InChIKey of (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is UQQNCQKZOGFFDP-ZBWWXOROSA-N. The full InChI is InChI=1S/C34H34FNO4/c1-20-7-12-30(35)26(14-20)23-10-8-21(15-25(23)27-6-5-13-33(27,2)3)18-40-22-9-11-24-28(16-22)34(17-29(34)32(38)39)19-36(4)31(24)37/h6-12,14-16,29H,5,13,17-19H2,1-4H3,(H,38,39)/t29-,34+/m0/s1.

What are the key properties of (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid?

(1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 539.65 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58380216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).