methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

C33H33N3O4 — CID 126718711

IUPACmethyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)c(C#N)c3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C33H33N3O4/c1-21-15-23(9-12-29(21)39-5)27-10-7-22(16-26(27)19-34)20-36(30(37)18-33(2,3)4)31-28-11-8-25(32(38)40-6)17-24(28)13-14-35-31/h7-17H,18,20H2,1-6H3
InChIKeyASQSPCXIKMUPOK-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.85
Rot. Bonds7

About methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718711) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718711
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Namemethyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)c(C#N)c3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C33H33N3O4/c1-21-15-23(9-12-29(21)39-5)27-10-7-22(16-26(27)19-34)20-36(30(37)18-33(2,3)4)31-28-11-8-25(32(38)40-6)17-24(28)13-14-35-31/h7-17H,18,20H2,1-6H3
InChIKeyASQSPCXIKMUPOK-UHFFFAOYSA-N
XLogP6.85
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate with MolForge

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Related Compounds

methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718741
propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718837
N-(6-methoxyisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430599
N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 135329456
N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 135329427
methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126696176
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide
CID 135329455
N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 146503802
methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
CID 126718830
N-[6-(3-hydroxypyrrolidin-1-yl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430607
1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid
CID 126696167
methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718771

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126718711) is methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)c(C#N)c3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is ASQSPCXIKMUPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-21-15-23(9-12-29(21)39-5)27-10-7-22(16-26(27)19-34)20-36(30(37)18-33(2,3)4)31-28-11-8-25(32(38)40-6)17-24(28)13-14-35-31/h7-17H,18,20H2,1-6H3.
What are the key properties of methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).