N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide

C26H25N3O3 — CID 42879505

IUPACN-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide
SMILESCOCCn1c(N)c(-c2ccccc2)c2ccc(NC(=O)c3ccccc3C)cc2c1=O
InChIInChI=1S/C26H25N3O3/c1-17-8-6-7-11-20(17)25(30)28-19-12-13-21-22(16-19)26(31)29(14-15-32-2)24(27)23(21)18-9-4-3-5-10-18/h3-13,16H,14-15,27H2,1-2H3,(H,28,30)
InChIKeyCWMULVLBQOZSCN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.46
Rot. Bonds6

About N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide

N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide (PubChem CID 42879505) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide
PubChem CID42879505
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide
SMILESCOCCn1c(N)c(-c2ccccc2)c2ccc(NC(=O)c3ccccc3C)cc2c1=O
InChIInChI=1S/C26H25N3O3/c1-17-8-6-7-11-20(17)25(30)28-19-12-13-21-22(16-19)26(31)29(14-15-32-2)24(27)23(21)18-9-4-3-5-10-18/h3-13,16H,14-15,27H2,1-2H3,(H,28,30)
InChIKeyCWMULVLBQOZSCN-UHFFFAOYSA-N
XLogP4.46
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.46
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
N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
CID 42879528
N-[3-amino-4-(2-fluorophenyl)-2-(2-methoxyethyl)-1-oxoisoquinolin-7-yl]cyclopropanecarboxamide
CID 42879512
N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide
CID 42879520
N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
CID 42879503
N-(3,5-dimethoxyphenyl)-2-methylbenzamide
CID 9096893
N-[4-(2-methoxyethylamino)phenyl]-2-methylbenzamide
CID 112980901
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 51154926
methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 28638140
N-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 3238535
2-methyl-N-[3-methyl-4-[2-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
CID 23908248
2-methyl-N-[4-[(4-phenylbenzoyl)amino]phenyl]benzamide
CID 17251498

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide?
The IUPAC name of N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide (CID 42879505) is N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide.
What is the SMILES notation for N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide is COCCn1c(N)c(-c2ccccc2)c2ccc(NC(=O)c3ccccc3C)cc2c1=O.
What is the InChIKey of N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide?
The InChIKey is CWMULVLBQOZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-8-6-7-11-20(17)25(30)28-19-12-13-21-22(16-19)26(31)29(14-15-32-2)24(27)23(21)18-9-4-3-5-10-18/h3-13,16H,14-15,27H2,1-2H3,(H,28,30).
What are the key properties of N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide?
N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide has a molecular weight of 427.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide is sourced from PubChem (CID 42879505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).