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

C32H31NO4 — CID 139312921

IUPAC4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3cccc(Oc4ccccc4)c3)CC=C12
InChIInChI=1S/C32H31NO4/c1-31(2)27(22-12-14-23(15-13-22)30(35)36)16-18-32(3)21-33(19-17-28(31)32)29(34)24-8-7-11-26(20-24)37-25-9-5-4-6-10-25/h4-17,20H,18-19,21H2,1-3H3,(H,35,36)/t32-/m1/s1
InChIKeyKKSFPEUOCSYABC-JGCGQSQUSA-N
MW493.60 g/mol
LogP7.08
Rot. Bonds5

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

4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312921) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID139312921
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Name4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3cccc(Oc4ccccc4)c3)CC=C12
InChIInChI=1S/C32H31NO4/c1-31(2)27(22-12-14-23(15-13-22)30(35)36)16-18-32(3)21-33(19-17-28(31)32)29(34)24-8-7-11-26(20-24)37-25-9-5-4-6-10-25/h4-17,20H,18-19,21H2,1-3H3,(H,35,36)/t32-/m1/s1
InChIKeyKKSFPEUOCSYABC-JGCGQSQUSA-N
XLogP7.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(8aS)-2-[3-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoate
CID 139312829
4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139311902
4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139312358
3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
CID 145428994
4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139312893
4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139312882
4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139312020
4-[(8aS)-2-[1-(2-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139311933
2-[2-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propylbenzimidazole-5-carboxylic acid
CID 139312393
4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139312386
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 120806066
4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139311936

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312921) is 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-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)c3cccc(Oc4ccccc4)c3)CC=C12.
What is the InChIKey of 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is KKSFPEUOCSYABC-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H31NO4/c1-31(2)27(22-12-14-23(15-13-22)30(35)36)16-18-32(3)21-33(19-17-28(31)32)29(34)24-8-7-11-26(20-24)37-25-9-5-4-6-10-25/h4-17,20H,18-19,21H2,1-3H3,(H,35,36)/t32-/m1/s1.
What are the key properties of 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 493.60 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).