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

C27H27ClN2O5 — CID 53101741

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2c3c(cn(-c4ccc(C)cc4)c2=O)C(=O)CC(C)(C)C3)cc1Cl
InChIInChI=1S/C27H27ClN2O5/c1-15-6-8-16(9-7-15)30-14-18-17(12-27(2,3)13-21(18)31)24(26(30)33)25(32)29-20-10-19(28)22(34-4)11-23(20)35-5/h6-11,14H,12-13H2,1-5H3,(H,29,32)
InChIKeyVCDDEUIFLBQAQH-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.22
Rot. Bonds5

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

N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101741) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101741
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2c3c(cn(-c4ccc(C)cc4)c2=O)C(=O)CC(C)(C)C3)cc1Cl
InChIInChI=1S/C27H27ClN2O5/c1-15-6-8-16(9-7-15)30-14-18-17(12-27(2,3)13-21(18)31)24(26(30)33)25(32)29-20-10-19(28)22(34-4)11-23(20)35-5/h6-11,14H,12-13H2,1-5H3,(H,29,32)
InChIKeyVCDDEUIFLBQAQH-UHFFFAOYSA-N
XLogP5.22
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-6,6-dimethyl-3,8-dioxo-2-phenyl-5,7-dihydroisoquinoline-4-carboxamide
CID 53101829
N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101785
N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101791
N-cyclopentyl-6,6-dimethyl-3,8-dioxo-2-phenyl-5,7-dihydroisoquinoline-4-carboxamide
CID 53101902
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 3412574
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-dimethylbenzamide
CID 925288
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793314
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53008445
N-(5-chloro-2,4-dimethoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 26877253
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852292
N-(5-chloro-2,4-dimethoxyphenyl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide
CID 42057925

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101741) is N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is COc1cc(OC)c(NC(=O)c2c3c(cn(-c4ccc(C)cc4)c2=O)C(=O)CC(C)(C)C3)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is VCDDEUIFLBQAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-15-6-8-16(9-7-15)30-14-18-17(12-27(2,3)13-21(18)31)24(26(30)33)25(32)29-20-10-19(28)22(34-4)11-23(20)35-5/h6-11,14H,12-13H2,1-5H3,(H,29,32).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).