N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide

C27H25N3O3 — CID 42879503

IUPACN-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc2c(-c3cccc(C)c3)c(N)n(C3CC3)c(=O)c2c1
InChIInChI=1S/C27H25N3O3/c1-16-6-5-7-17(14-16)24-20-13-10-18(29-26(31)21-8-3-4-9-23(21)33-2)15-22(20)27(32)30(25(24)28)19-11-12-19/h3-10,13-15,19H,11-12,28H2,1-2H3,(H,29,31)
InChIKeyOMEUAMUVRFQERP-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.15
Rot. Bonds5

About N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide

N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide (PubChem CID 42879503) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
PubChem CID42879503
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc2c(-c3cccc(C)c3)c(N)n(C3CC3)c(=O)c2c1
InChIInChI=1S/C27H25N3O3/c1-16-6-5-7-17(14-16)24-20-13-10-18(29-26(31)21-8-3-4-9-23(21)33-2)15-22(20)27(32)30(25(24)28)19-11-12-19/h3-10,13-15,19H,11-12,28H2,1-2H3,(H,29,31)
InChIKeyOMEUAMUVRFQERP-UHFFFAOYSA-N
XLogP5.15
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
CID 42879509
2-methoxy-N-[2-(3-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568743
N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide
CID 42879505
N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
CID 42879528
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
2-methoxy-N-[2-(4-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568744
2-methoxy-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687400
N-[3-(cyclopentanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880084
N-(3,4-dimethyl-2-oxochromen-6-yl)-2-methoxybenzamide;ethane
CID 144546170
N-[3-(cyclohexanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880083
2-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 7741659
N-(3-amino-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 91676435

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The IUPAC name of N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide (CID 42879503) is N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The canonical SMILES for N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1ccc2c(-c3cccc(C)c3)c(N)n(C3CC3)c(=O)c2c1.
What is the InChIKey of N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The InChIKey is OMEUAMUVRFQERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-16-6-5-7-17(14-16)24-20-13-10-18(29-26(31)21-8-3-4-9-23(21)33-2)15-22(20)27(32)30(25(24)28)19-11-12-19/h3-10,13-15,19H,11-12,28H2,1-2H3,(H,29,31).
What are the key properties of N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide has a molecular weight of 439.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide is sourced from PubChem (CID 42879503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).