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

C27H27N3O4 — CID 42879509

IUPACN-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
SMILESCOCCn1c(N)c(-c2ccc(C)cc2)c2ccc(NC(=O)c3ccccc3OC)cc2c1=O
InChIInChI=1S/C27H27N3O4/c1-17-8-10-18(11-9-17)24-20-13-12-19(29-26(31)21-6-4-5-7-23(21)34-3)16-22(20)27(32)30(25(24)28)14-15-33-2/h4-13,16H,14-15,28H2,1-3H3,(H,29,31)
InChIKeySGOMHGFEJUVQRB-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.47
Rot. Bonds7

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

N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide (PubChem CID 42879509) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
PubChem CID42879509
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
SMILESCOCCn1c(N)c(-c2ccc(C)cc2)c2ccc(NC(=O)c3ccccc3OC)cc2c1=O
InChIInChI=1S/C27H27N3O4/c1-17-8-10-18(11-9-17)24-20-13-12-19(29-26(31)21-6-4-5-7-23(21)34-3)16-22(20)27(32)30(25(24)28)14-15-33-2/h4-13,16H,14-15,28H2,1-3H3,(H,29,31)
InChIKeySGOMHGFEJUVQRB-UHFFFAOYSA-N
XLogP4.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
CID 42879503
N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide
CID 42879520
N-[3-amino-4-(2-fluorophenyl)-2-(2-methoxyethyl)-1-oxoisoquinolin-7-yl]cyclopropanecarboxamide
CID 42879512
2-methoxy-N-[2-(4-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568744
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
2-methoxy-N-[2-(3-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568743
N-(3-amino-4-ethoxyphenyl)-2-methoxybenzamide
CID 70635969
N-(4-amino-3-methoxyphenyl)-2-ethoxybenzamide
CID 61239481
N-(3,4-dimethyl-2-oxochromen-6-yl)-2-methoxybenzamide;ethane
CID 144546170
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The IUPAC name of N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide (CID 42879509) is N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The canonical SMILES for N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide is COCCn1c(N)c(-c2ccc(C)cc2)c2ccc(NC(=O)c3ccccc3OC)cc2c1=O.
What is the InChIKey of N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The InChIKey is SGOMHGFEJUVQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17-8-10-18(11-9-17)24-20-13-12-19(29-26(31)21-6-4-5-7-23(21)34-3)16-22(20)27(32)30(25(24)28)14-15-33-2/h4-13,16H,14-15,28H2,1-3H3,(H,29,31).
What are the key properties of N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide has a molecular weight of 457.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide is sourced from PubChem (CID 42879509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).