methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate

C31H31N3O3 — CID 178069635

IUPACmethyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3=CCN(c4ccccc4)C3)cc12
InChIInChI=1S/C31H31N3O3/c1-20-16-25(21(2)32-28-13-9-8-12-24(28)31(36)37-4)26-18-29(33(3)30(35)27(26)17-20)22-14-15-34(19-22)23-10-6-5-7-11-23/h5-14,16-18,21,32H,15,19H2,1-4H3
InChIKeyJVXDEZIQJLPUDI-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.71
Rot. Bonds6

About methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate

methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate (PubChem CID 178069635) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate
PubChem CID178069635
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Namemethyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3=CCN(c4ccccc4)C3)cc12
InChIInChI=1S/C31H31N3O3/c1-20-16-25(21(2)32-28-13-9-8-12-24(28)31(36)37-4)26-18-29(33(3)30(35)27(26)17-20)22-14-15-34(19-22)23-10-6-5-7-11-23/h5-14,16-18,21,32H,15,19H2,1-4H3
InChIKeyJVXDEZIQJLPUDI-UHFFFAOYSA-N
XLogP5.71
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate 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

methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276336
methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171102930
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[[(1R)-1-[3,6-dimethyl-2-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864526
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 174156498

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate?
The IUPAC name of methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate (CID 178069635) is methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate.
What is the SMILES notation for methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate?
The canonical SMILES for methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate is COC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3=CCN(c4ccccc4)C3)cc12.
What is the InChIKey of methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate?
The InChIKey is JVXDEZIQJLPUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20-16-25(21(2)32-28-13-9-8-12-24(28)31(36)37-4)26-18-29(33(3)30(35)27(26)17-20)22-14-15-34(19-22)23-10-6-5-7-11-23/h5-14,16-18,21,32H,15,19H2,1-4H3.
What are the key properties of methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate?
methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate has a molecular weight of 493.61 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate is sourced from PubChem (CID 178069635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).