2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C20H22N2O3 — CID 110457512

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC1C(C(=O)O)c2ccccc2C(=O)N1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C20H22N2O3/c1-13-18(20(24)25)16-6-4-5-7-17(16)19(23)22(13)12-14-8-10-15(11-9-14)21(2)3/h4-11,13,18H,12H2,1-3H3,(H,24,25)
InChIKeyIEDGUSKBQIOQKE-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.97
Rot. Bonds4

About 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 110457512) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID110457512
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC1C(C(=O)O)c2ccccc2C(=O)N1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C20H22N2O3/c1-13-18(20(24)25)16-6-4-5-7-17(16)19(23)22(13)12-14-8-10-15(11-9-14)21(2)3/h4-11,13,18H,12H2,1-3H3,(H,24,25)
InChIKeyIEDGUSKBQIOQKE-UHFFFAOYSA-N
XLogP2.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(3-(Carbamoyl)benzamido)-3-phenylpropanoic acid
CID 44418281
1-Oxo-2-phenyl-1,2-dihydroisoquinoline-4-carboxylic acid
CID 1487869
3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
3-(2,4-Dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179670
5-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-5-oxopentanoic acid
CID 46879131
2-[2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]phenyl]acetic acid
CID 145965751
2-(4-Fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
CID 3613859
2-Methyl-3-(3-nitrophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 4176101
3-(4-Ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179676
4-[4-(2,6-Dimethylbenzoyl)piperazin-1-yl]benzoic acid
CID 166635703
2'-cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
CID 2826354
Barbituric acid, 5-(2-hydroxypropyl)-5-phenyl-, 5-benzoate
CID 214701

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 110457512) is 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CC1C(C(=O)O)c2ccccc2C(=O)N1Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is IEDGUSKBQIOQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-18(20(24)25)16-6-4-5-7-17(16)19(23)22(13)12-14-8-10-15(11-9-14)21(2)3/h4-11,13,18H,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 110457512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).