N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide

C25H21N3O3 — CID 134369296

IUPACN-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCOc1ccc2c(=O)[nH]cc(-c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)c2c1
InChIInChI=1S/C25H21N3O3/c1-31-20-10-11-21-22(12-20)23(13-26-24(21)29)16-6-8-19(9-7-16)27-25(30)28-14-17-4-2-3-5-18(17)15-28/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30)
InChIKeyXGVLJSGHCOBTQR-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.75
Rot. Bonds3

About N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide

N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 134369296) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID134369296
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC NameN-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCOc1ccc2c(=O)[nH]cc(-c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)c2c1
InChIInChI=1S/C25H21N3O3/c1-31-20-10-11-21-22(12-20)23(13-26-24(21)29)16-6-8-19(9-7-16)27-25(30)28-14-17-4-2-3-5-18(17)15-28/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30)
InChIKeyXGVLJSGHCOBTQR-UHFFFAOYSA-N
XLogP4.75
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide with MolForge

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Related Compounds

N-[4-(6-methyl-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 134368549
4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one
CID 90286188
N-[4-(1-oxo-2H-isoquinolin-4-yl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 90283420
N-(4-formylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 86665079
N-(4-methoxyphenyl)-4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772166
4-[4-(2-cyanophenyl)benzoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 166316432
N-(4-cyclohexylphenyl)-1,3-dihydroisoindole-2-carboxamide;ethane
CID 176960927
4-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113109783
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109087925
7-methoxy-3-phenyl-1H-quinolin-4-one
CID 18771325
4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate
CID 86633660
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 134369296) is N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide is COc1ccc2c(=O)[nH]cc(-c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)c2c1.
What is the InChIKey of N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is XGVLJSGHCOBTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-31-20-10-11-21-22(12-20)23(13-26-24(21)29)16-6-8-19(9-7-16)27-25(30)28-14-17-4-2-3-5-18(17)15-28/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 134369296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).