N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide

C33H38N2O5S — CID 135329455

IUPACN-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(OCCS(C)(=O)=O)ccc34)cc2)cc1C
InChIInChI=1S/C33H38N2O5S/c1-23-19-26(11-14-30(23)39-5)25-9-7-24(8-10-25)22-35(31(36)21-33(2,3)4)32-29-13-12-28(20-27(29)15-16-34-32)40-17-18-41(6,37)38/h7-16,19-20H,17-18,21-22H2,1-6H3
InChIKeyZXMDIAJEGHHZIZ-UHFFFAOYSA-N
MW574.74 g/mol
LogP6.61
Rot. Bonds10

About N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide

N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide (PubChem CID 135329455) has the molecular formula C33H38N2O5S and a molecular weight of 574.74 g/mol. Its IUPAC name is N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide.

Molecular Properties

Compound NameN-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide
PubChem CID135329455
Molecular FormulaC33H38N2O5S
Molecular Weight574.74 g/mol
Exact Mass574.25
IUPAC NameN-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(OCCS(C)(=O)=O)ccc34)cc2)cc1C
InChIInChI=1S/C33H38N2O5S/c1-23-19-26(11-14-30(23)39-5)25-9-7-24(8-10-25)22-35(31(36)21-33(2,3)4)32-29-13-12-28(20-27(29)15-16-34-32)40-17-18-41(6,37)38/h7-16,19-20H,17-18,21-22H2,1-6H3
InChIKeyZXMDIAJEGHHZIZ-UHFFFAOYSA-N
XLogP6.61
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 146503802
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-[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-[[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
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-[6-(3-hydroxypyrrolidin-1-yl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430607
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-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide?
The IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide (CID 135329455) is N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide.
What is the SMILES notation for N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide?
The canonical SMILES for N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide is COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(OCCS(C)(=O)=O)ccc34)cc2)cc1C.
What is the InChIKey of N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide?
The InChIKey is ZXMDIAJEGHHZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5S/c1-23-19-26(11-14-30(23)39-5)25-9-7-24(8-10-25)22-35(31(36)21-33(2,3)4)32-29-13-12-28(20-27(29)15-16-34-32)40-17-18-41(6,37)38/h7-16,19-20H,17-18,21-22H2,1-6H3.
What are the key properties of N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide?
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide has a molecular weight of 574.74 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide is sourced from PubChem (CID 135329455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).