N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

C27H28N2O4 — CID 53101765

IUPACN-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c2c(cn(-c3ccc(C)cc3)c1=O)C(=O)CC(C)(C)C2
InChIInChI=1S/C27H28N2O4/c1-5-33-23-9-7-6-8-21(23)28-25(31)24-19-14-27(3,4)15-22(30)20(19)16-29(26(24)32)18-12-10-17(2)11-13-18/h6-13,16H,5,14-15H2,1-4H3,(H,28,31)
InChIKeyGAKLFSKXDBREIB-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.95
Rot. Bonds5

About N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101765) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101765
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC NameN-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c2c(cn(-c3ccc(C)cc3)c1=O)C(=O)CC(C)(C)C2
InChIInChI=1S/C27H28N2O4/c1-5-33-23-9-7-6-8-21(23)28-25(31)24-19-14-27(3,4)15-22(30)20(19)16-29(26(24)32)18-12-10-17(2)11-13-18/h6-13,16H,5,14-15H2,1-4H3,(H,28,31)
InChIKeyGAKLFSKXDBREIB-UHFFFAOYSA-N
XLogP4.95
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101741
N-cyclopentyl-6,6-dimethyl-3,8-dioxo-2-phenyl-5,7-dihydroisoquinoline-4-carboxamide
CID 53101902
N-(2-ethoxyphenyl)-2,4,6-trimethylbenzamide
CID 17060500
N-(2-ethoxyphenyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 94291772
N-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 1260786
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
4-N-(2-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 30843274
N-(2-ethoxyphenyl)-1,5,7-trimethyl-4-oxopyrrolo[3,2-c]pyridine-3-carboxamide
CID 155351867
N-(2-ethoxyphenyl)-2-[4-(4-methylphenyl)-1-phenylimidazol-2-yl]sulfonylacetamide
CID 22423002
N-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide
CID 6456700
2-[(2-ethoxyphenyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 68838404
N-(2-ethoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 42352848

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101765) is N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is CCOc1ccccc1NC(=O)c1c2c(cn(-c3ccc(C)cc3)c1=O)C(=O)CC(C)(C)C2.
What is the InChIKey of N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is GAKLFSKXDBREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-5-33-23-9-7-6-8-21(23)28-25(31)24-19-14-27(3,4)15-22(30)20(19)16-29(26(24)32)18-12-10-17(2)11-13-18/h6-13,16H,5,14-15H2,1-4H3,(H,28,31).
What are the key properties of N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).