1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol

C28H33NO5S — CID 70694794

IUPAC1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SCC(O)CN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c(OC)c1
InChIInChI=1S/C28H33NO5S/c1-31-22-10-11-27(26(15-22)34-4)35-18-21(30)17-29-13-12-20-14-24(32-2)25(33-3)16-23(20)28(29)19-8-6-5-7-9-19/h5-11,14-16,21,28,30H,12-13,17-18H2,1-4H3
InChIKeyKLFGZXRADWEFFQ-UHFFFAOYSA-N
MW495.64 g/mol
LogP4.82
Rot. Bonds10

About 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol (PubChem CID 70694794) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol
PubChem CID70694794
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Name1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SCC(O)CN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c(OC)c1
InChIInChI=1S/C28H33NO5S/c1-31-22-10-11-27(26(15-22)34-4)35-18-21(30)17-29-13-12-20-14-24(32-2)25(33-3)16-23(20)28(29)19-8-6-5-7-9-19/h5-11,14-16,21,28,30H,12-13,17-18H2,1-4H3
InChIKeyKLFGZXRADWEFFQ-UHFFFAOYSA-N
XLogP4.82
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol with MolForge

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Related Compounds

(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate
CID 124721342
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
(1R)-N-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772045
(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41173467
2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 11428474

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol (CID 70694794) is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol is COc1ccc(SCC(O)CN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c(OC)c1.
What is the InChIKey of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is KLFGZXRADWEFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-31-22-10-11-27(26(15-22)34-4)35-18-21(30)17-29-13-12-20-14-24(32-2)25(33-3)16-23(20)28(29)19-8-6-5-7-9-19/h5-11,14-16,21,28,30H,12-13,17-18H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol?
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 495.64 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70694794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).