4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid

C20H22N2O3 — CID 24890223

IUPAC4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid
SMILESCN1CCc2c(-c3ccccc3)ccc(NC(=O)CCC(=O)O)c2C1
InChIInChI=1S/C20H22N2O3/c1-22-12-11-16-15(14-5-3-2-4-6-14)7-8-18(17(16)13-22)21-19(23)9-10-20(24)25/h2-8H,9-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyXPGKZRLAMRCNDB-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.14
Rot. Bonds5

About 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid

4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid (PubChem CID 24890223) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid
PubChem CID24890223
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid
SMILESCN1CCc2c(-c3ccccc3)ccc(NC(=O)CCC(=O)O)c2C1
InChIInChI=1S/C20H22N2O3/c1-22-12-11-16-15(14-5-3-2-4-6-14)7-8-18(17(16)13-22)21-19(23)9-10-20(24)25/h2-8H,9-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyXPGKZRLAMRCNDB-UHFFFAOYSA-N
XLogP3.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

methyl 2-[acetyl-(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]acetate
CID 59647501
N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide
CID 90934390
ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 25013883
5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid
CID 110442673
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
3-[5-(methanesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-phenylphenyl)propanamide
CID 56525212
N-(2-methyl-1,3-dihydroisoindol-4-yl)butanamide
CID 110478696
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-phenylphenyl)propanamide
CID 24596314
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
4-[(1,3-dimethyl-4-phenylpyrazol-5-yl)amino]-4-oxobutanoic acid
CID 134712423
3-[(3R)-3-methylpiperidin-1-yl]-N-(2-phenylphenyl)propanamide
CID 30099813

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid (CID 24890223) is 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid is CN1CCc2c(-c3ccccc3)ccc(NC(=O)CCC(=O)O)c2C1.
What is the InChIKey of 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid?
The InChIKey is XPGKZRLAMRCNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-22-12-11-16-15(14-5-3-2-4-6-14)7-8-18(17(16)13-22)21-19(23)9-10-20(24)25/h2-8H,9-13H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid?
4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 24890223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).