N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

C29H33N3O3 — CID 53101791

IUPACN-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc3c(c(C(=O)NCCN(C)Cc4ccccc4)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H33N3O3/c1-20-10-12-22(13-11-20)32-19-24-23(16-29(2,3)17-25(24)33)26(28(32)35)27(34)30-14-15-31(4)18-21-8-6-5-7-9-21/h5-13,19H,14-18H2,1-4H3,(H,30,34)
InChIKeyAQNDJTAYKQMGPU-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.16
Rot. Bonds7

About N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101791) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101791
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc3c(c(C(=O)NCCN(C)Cc4ccccc4)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H33N3O3/c1-20-10-12-22(13-11-20)32-19-24-23(16-29(2,3)17-25(24)33)26(28(32)35)27(34)30-14-15-31(4)18-21-8-6-5-7-9-21/h5-13,19H,14-18H2,1-4H3,(H,30,34)
InChIKeyAQNDJTAYKQMGPU-UHFFFAOYSA-N
XLogP4.16
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-6,6-dimethyl-3,8-dioxo-2-phenyl-5,7-dihydroisoquinoline-4-carboxamide
CID 53101902
N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101785
N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101694
N-(2-methoxyphenyl)-6,6-dimethyl-3,8-dioxo-2-phenyl-5,7-dihydroisoquinoline-4-carboxamide
CID 53101829
N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101741
6,6-dimethyl-4-(morpholine-4-carbonyl)-2-phenyl-5,7-dihydroisoquinoline-3,8-dione
CID 53101868
1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215050
N-[2-[benzyl(methyl)amino]ethyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 20854214
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 31588579
4-N-[3-[benzyl(methyl)amino]propyl]benzene-1,4-dicarboxamide
CID 41306684
N-[2-[acetyl-[(4-methylphenyl)methyl]amino]ethyl]-2-phenylacetamide
CID 113054348
N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46549460

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101791) is N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is Cc1ccc(-n2cc3c(c(C(=O)NCCN(C)Cc4ccccc4)c2=O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is AQNDJTAYKQMGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-20-10-12-22(13-11-20)32-19-24-23(16-29(2,3)17-25(24)33)26(28(32)35)27(34)30-14-15-31(4)18-21-8-6-5-7-9-21/h5-13,19H,14-18H2,1-4H3,(H,30,34).
What are the key properties of N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).