N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide

C30H32N2O2 — CID 135329427

IUPACN-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4ccccc34)cc2)cc1C
InChIInChI=1S/C30H32N2O2/c1-21-18-25(14-15-27(21)34-5)23-12-10-22(11-13-23)20-32(28(33)19-30(2,3)4)29-26-9-7-6-8-24(26)16-17-31-29/h6-18H,19-20H2,1-5H3
InChIKeyBIDOKAGCVWFKBK-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.19
Rot. Bonds6

About N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide

N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide (PubChem CID 135329427) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
PubChem CID135329427
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC NameN-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4ccccc34)cc2)cc1C
InChIInChI=1S/C30H32N2O2/c1-21-18-25(14-15-27(21)34-5)23-12-10-22(11-13-23)20-32(28(33)19-30(2,3)4)29-26-9-7-6-8-24(26)16-17-31-29/h6-18H,19-20H2,1-5H3
InChIKeyBIDOKAGCVWFKBK-UHFFFAOYSA-N
XLogP7.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 146503802
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide
CID 135329455
N-[6-(3-hydroxypyrrolidin-1-yl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430607
N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 157335303
N-[[2-(hydroxymethyl)-4-(4-methoxy-3-methylphenyl)phenyl]methyl]-N-(6-methoxyisoquinolin-1-yl)-3,3-dimethylbutanamide
CID 135329423
N-[6-(azetidin-3-yloxy)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(1-methylazetidin-3-yl)oxyisoquinolin-1-yl]butanamide
CID 158341929
methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
CID 126718711
methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126696176

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide (CID 135329427) is N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide is COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4ccccc34)cc2)cc1C.
What is the InChIKey of N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?
The InChIKey is BIDOKAGCVWFKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-21-18-25(14-15-27(21)34-5)23-12-10-22(11-13-23)20-32(28(33)19-30(2,3)4)29-26-9-7-6-8-24(26)16-17-31-29/h6-18H,19-20H2,1-5H3.
What are the key properties of N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?
N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide has a molecular weight of 452.60 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 135329427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).