3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

C20H21NO4 — CID 110457461

IUPAC3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)O)c3ccccc3C(=O)N2C(C)C)c1
InChIInChI=1S/C20H21NO4/c1-12(2)21-18(13-7-6-8-14(11-13)25-3)17(20(23)24)15-9-4-5-10-16(15)19(21)22/h4-12,17-18H,1-3H3,(H,23,24)
InChIKeyCLUYALDOVWODSM-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.47
Rot. Bonds4

About 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 110457461) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID110457461
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)O)c3ccccc3C(=O)N2C(C)C)c1
InChIInChI=1S/C20H21NO4/c1-12(2)21-18(13-7-6-8-14(11-13)25-3)17(20(23)24)15-9-4-5-10-16(15)19(21)22/h4-12,17-18H,1-3H3,(H,23,24)
InChIKeyCLUYALDOVWODSM-UHFFFAOYSA-N
XLogP3.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 53214393
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71683578
(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 98189841
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023
(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 92692946
(4R,5S)-4-amino-5-(3-methoxyphenyl)-1-propan-2-ylpyrrolidin-2-one
CID 178192247
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113365

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 110457461) is 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is COc1cccc(C2C(C(=O)O)c3ccccc3C(=O)N2C(C)C)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is CLUYALDOVWODSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12(2)21-18(13-7-6-8-14(11-13)25-3)17(20(23)24)15-9-4-5-10-16(15)19(21)22/h4-12,17-18H,1-3H3,(H,23,24).
What are the key properties of 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 110457461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).