4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C31H34FNO3 — CID 134815985

IUPAC4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)C3(c4ccc(F)cc4)CCCC3)CC=C12
InChIInChI=1S/C31H34FNO3/c1-29(2)25(21-6-8-22(9-7-21)27(34)35)14-18-30(3)20-33(19-15-26(29)30)28(36)31(16-4-5-17-31)23-10-12-24(32)13-11-23/h6-15H,4-5,16-20H2,1-3H3,(H,34,35)/t30-/m1/s1
InChIKeyGUGOKSPVGLUWFO-SSEXGKCCSA-N
MW487.62 g/mol
LogP6.62
Rot. Bonds4

About 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 134815985) has the molecular formula C31H34FNO3 and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID134815985
Molecular FormulaC31H34FNO3
Molecular Weight487.62 g/mol
Exact Mass487.25
IUPAC Name4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)C3(c4ccc(F)cc4)CCCC3)CC=C12
InChIInChI=1S/C31H34FNO3/c1-29(2)25(21-6-8-22(9-7-21)27(34)35)14-18-30(3)20-33(19-15-26(29)30)28(36)31(16-4-5-17-31)23-10-12-24(32)13-11-23/h6-15H,4-5,16-20H2,1-3H3,(H,34,35)/t30-/m1/s1
InChIKeyGUGOKSPVGLUWFO-SSEXGKCCSA-N
XLogP6.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 134815985) is 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)C3(c4ccc(F)cc4)CCCC3)CC=C12.
What is the InChIKey of 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is GUGOKSPVGLUWFO-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H34FNO3/c1-29(2)25(21-6-8-22(9-7-21)27(34)35)14-18-30(3)20-33(19-15-26(29)30)28(36)31(16-4-5-17-31)23-10-12-24(32)13-11-23/h6-15H,4-5,16-20H2,1-3H3,(H,34,35)/t30-/m1/s1.
What are the key properties of 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 487.62 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 134815985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).