3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

C20H23NO3 — CID 145428994

IUPAC3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
SMILESCC1(C)C=CCC2(C)CN(C(=O)c3cccc(C(=O)O)c3)CC=C12
InChIInChI=1S/C20H23NO3/c1-19(2)9-5-10-20(3)13-21(11-8-16(19)20)17(22)14-6-4-7-15(12-14)18(23)24/h4-9,12H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyQZEKSYNWKSNFOW-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.76
Rot. Bonds2

About 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid (PubChem CID 145428994) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
PubChem CID145428994
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
SMILESCC1(C)C=CCC2(C)CN(C(=O)c3cccc(C(=O)O)c3)CC=C12
InChIInChI=1S/C20H23NO3/c1-19(2)9-5-10-20(3)13-21(11-8-16(19)20)17(22)14-6-4-7-15(12-14)18(23)24/h4-9,12H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyQZEKSYNWKSNFOW-UHFFFAOYSA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(8aS)-5,5,8a-trimethyl-2-(3-phenoxybenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139312921
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-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 134815655
4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139311902
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 114412273
3-[(2R)-2-methyl-2-phenylmorpholine-4-carbonyl]benzoic acid
CID 124688908
3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 103925973
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
methoxyethane;3-(pyrrolidine-1-carbonyl)benzoic acid
CID 142843675
3-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The IUPAC name of 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid (CID 145428994) is 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid.
What is the SMILES notation for 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The canonical SMILES for 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid is CC1(C)C=CCC2(C)CN(C(=O)c3cccc(C(=O)O)c3)CC=C12.
What is the InChIKey of 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The InChIKey is QZEKSYNWKSNFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-19(2)9-5-10-20(3)13-21(11-8-16(19)20)17(22)14-6-4-7-15(12-14)18(23)24/h4-9,12H,10-11,13H2,1-3H3,(H,23,24).
What are the key properties of 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid is sourced from PubChem (CID 145428994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).