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

C26H23N3O3 — CID 53101785

IUPACN-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc3c(c(C(=O)Nc4cccc(C#N)c4)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C26H23N3O3/c1-16-7-9-19(10-8-16)29-15-21-20(12-26(2,3)13-22(21)30)23(25(29)32)24(31)28-18-6-4-5-17(11-18)14-27/h4-11,15H,12-13H2,1-3H3,(H,28,31)
InChIKeyVOXVDIAOAOSOCR-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.43
Rot. Bonds3

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

N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101785) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101785
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC NameN-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc3c(c(C(=O)Nc4cccc(C#N)c4)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C26H23N3O3/c1-16-7-9-19(10-8-16)29-15-21-20(12-26(2,3)13-22(21)30)23(25(29)32)24(31)28-18-6-4-5-17(11-18)14-27/h4-11,15H,12-13H2,1-3H3,(H,28,31)
InChIKeyVOXVDIAOAOSOCR-UHFFFAOYSA-N
XLogP4.43
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101742
N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101741
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-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101644
N-(3-cyanophenyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 47121265
(3R)-N-(3-cyanophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9245456
N-(3-cyanophenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9192526
N-(3-cyanophenyl)-2-methyl-1H-indole-5-carboxamide
CID 110695121
N-(3-cyanophenyl)-2,4-dimethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136669999
N,1-bis(3-cyanophenyl)-6-methyl-2-oxopyridine-3-carboxamide
CID 142894550

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101785) is N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is Cc1ccc(-n2cc3c(c(C(=O)Nc4cccc(C#N)c4)c2=O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is VOXVDIAOAOSOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-16-7-9-19(10-8-16)29-15-21-20(12-26(2,3)13-22(21)30)23(25(29)32)24(31)28-18-6-4-5-17(11-18)14-27/h4-11,15H,12-13H2,1-3H3,(H,28,31).
What are the key properties of N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).