N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C38H44N2O4S — CID 20692669

IUPACN-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1cc(S(=O)(=O)N2CCc3ccccc3C2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(C)c1C
InChIInChI=1S/C38H44N2O4S/c1-28-26-34(27-36(44-3)29(28)2)45(42,43)40-25-24-32-20-10-11-23-35(32)37(40)38(41)39-33(21-12-18-30-14-6-4-7-15-30)22-13-19-31-16-8-5-9-17-31/h4-11,14-17,20,23,26-27,33,37H,12-13,18-19,21-22,24-25H2,1-3H3,(H,39,41)
InChIKeySSEGSVWAOYARHL-UHFFFAOYSA-N
MW624.85 g/mol
LogP7.13
Rot. Bonds13

About N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 20692669) has the molecular formula C38H44N2O4S and a molecular weight of 624.85 g/mol. Its IUPAC name is N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID20692669
Molecular FormulaC38H44N2O4S
Molecular Weight624.85 g/mol
Exact Mass624.30
IUPAC NameN-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1cc(S(=O)(=O)N2CCc3ccccc3C2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(C)c1C
InChIInChI=1S/C38H44N2O4S/c1-28-26-34(27-36(44-3)29(28)2)45(42,43)40-25-24-32-20-10-11-23-35(32)37(40)38(41)39-33(21-12-18-30-14-6-4-7-15-30)22-13-19-31-16-8-5-9-17-31/h4-11,14-17,20,23,26-27,33,37H,12-13,18-19,21-22,24-25H2,1-3H3,(H,39,41)
InChIKeySSEGSVWAOYARHL-UHFFFAOYSA-N
XLogP7.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 20697323
(4R)-N-(1,7-diphenylheptan-4-yl)-4-[4-[(3S,5R)-5-(1,7-diphenylheptan-4-ylcarbamoyl)-1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]oxyphenoxy]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 142043590
N-(1,7-diphenylheptan-4-yl)-1-methylpiperidine-3-carboxamide
CID 142138153
(1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966310
1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide
CID 20692654
[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 75443732
1-amino-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide
CID 142137849
2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 143162066
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012638
(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955005
ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706150
4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 46486034

Frequently Asked Questions

What is the IUPAC name of N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 20692669) is N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1cc(S(=O)(=O)N2CCc3ccccc3C2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(C)c1C.
What is the InChIKey of N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is SSEGSVWAOYARHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O4S/c1-28-26-34(27-36(44-3)29(28)2)45(42,43)40-25-24-32-20-10-11-23-35(32)37(40)38(41)39-33(21-12-18-30-14-6-4-7-15-30)22-13-19-31-16-8-5-9-17-31/h4-11,14-17,20,23,26-27,33,37H,12-13,18-19,21-22,24-25H2,1-3H3,(H,39,41).
What are the key properties of N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 624.85 g/mol, XLogP of 7.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-diphenylheptan-4-yl)-2-(3-methoxy-4,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 20692669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).