5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid

C24H26N2O7 — CID 174811995

IUPAC5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)OC(C)(C)C)C3(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H26N2O7/c1-23(2,3)33-22(32)26-13-12-17-16(14-8-10-15(11-9-14)19(27)25-4)6-5-7-18(17)24(26,20(28)29)21(30)31/h5-11H,12-13H2,1-4H3,(H,25,27)(H,28,29)(H,30,31)
InChIKeyXIOSLQKSTHLCFK-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.87
Rot. Bonds4

About 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid

5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid (PubChem CID 174811995) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid
PubChem CID174811995
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)OC(C)(C)C)C3(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H26N2O7/c1-23(2,3)33-22(32)26-13-12-17-16(14-8-10-15(11-9-14)19(27)25-4)6-5-7-18(17)24(26,20(28)29)21(30)31/h5-11H,12-13H2,1-4H3,(H,25,27)(H,28,29)(H,30,31)
InChIKeyXIOSLQKSTHLCFK-UHFFFAOYSA-N
XLogP2.87
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 129389054
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl (2S)-2-(4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 140885141
tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970405
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
CID 22868582
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 171854726
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid?
The IUPAC name of 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid (CID 174811995) is 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid.
What is the SMILES notation for 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid?
The canonical SMILES for 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid is CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)OC(C)(C)C)C3(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid?
The InChIKey is XIOSLQKSTHLCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-23(2,3)33-22(32)26-13-12-17-16(14-8-10-15(11-9-14)19(27)25-4)6-5-7-18(17)24(26,20(28)29)21(30)31/h5-11H,12-13H2,1-4H3,(H,25,27)(H,28,29)(H,30,31).
What are the key properties of 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid?
5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid is sourced from PubChem (CID 174811995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).