N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide

C38H36N2O5S — CID 56656435

IUPACN-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(S(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)cc1)CC2
InChIInChI=1S/C38H36N2O5S/c1-44-34-24-31-22-23-40(37(30-16-10-5-11-17-30)33(31)25-35(34)45-2)26-27-18-20-32(21-19-27)46(42,43)39-38(41)36(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-21,24-25,36-37H,22-23,26H2,1-2H3,(H,39,41)
InChIKeySGWDUNKDXAHYCF-UHFFFAOYSA-N
MW632.78 g/mol
LogP6.49
Rot. Bonds10

About N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide

N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide (PubChem CID 56656435) has the molecular formula C38H36N2O5S and a molecular weight of 632.78 g/mol. Its IUPAC name is N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide
PubChem CID56656435
Molecular FormulaC38H36N2O5S
Molecular Weight632.78 g/mol
Exact Mass632.23
IUPAC NameN-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(S(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)cc1)CC2
InChIInChI=1S/C38H36N2O5S/c1-44-34-24-31-22-23-40(37(30-16-10-5-11-17-30)33(31)25-35(34)45-2)26-27-18-20-32(21-19-27)46(42,43)39-38(41)36(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-21,24-25,36-37H,22-23,26H2,1-2H3,(H,39,41)
InChIKeySGWDUNKDXAHYCF-UHFFFAOYSA-N
XLogP6.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide
CID 53299879
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone
CID 160762296
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
(1R)-N-(benzenesulfonyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40836140
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpropanamide
CID 18133424
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 93148289
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)phenyl]methanone
CID 18189567

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide?
The IUPAC name of N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide (CID 56656435) is N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide.
What is the SMILES notation for N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide?
The canonical SMILES for N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide is COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(S(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)cc1)CC2.
What is the InChIKey of N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide?
The InChIKey is SGWDUNKDXAHYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O5S/c1-44-34-24-31-22-23-40(37(30-16-10-5-11-17-30)33(31)25-35(34)45-2)26-27-18-20-32(21-19-27)46(42,43)39-38(41)36(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-21,24-25,36-37H,22-23,26H2,1-2H3,(H,39,41).
What are the key properties of N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide?
N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide has a molecular weight of 632.78 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide is sourced from PubChem (CID 56656435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).