[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone

C33H39ClN2O5S — CID 166345710

IUPAC[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)C1CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC1)CC2
InChIInChI=1S/C33H39ClN2O5S/c1-20-17-21(2)23(4)32(22(20)3)42(38,39)35-14-11-25(12-15-35)33(37)36-16-13-26-18-29(40-5)30(41-6)19-28(26)31(36)24-7-9-27(34)10-8-24/h7-10,17-19,25,31H,11-16H2,1-6H3
InChIKeySOTSUNUEFINSJV-UHFFFAOYSA-N
MW611.20 g/mol
LogP6.17
Rot. Bonds6

About [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone

[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 166345710) has the molecular formula C33H39ClN2O5S and a molecular weight of 611.20 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID166345710
Molecular FormulaC33H39ClN2O5S
Molecular Weight611.20 g/mol
Exact Mass610.23
IUPAC Name[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)C1CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC1)CC2
InChIInChI=1S/C33H39ClN2O5S/c1-20-17-21(2)23(4)32(22(20)3)42(38,39)35-14-11-25(12-15-35)33(37)36-16-13-26-18-29(40-5)30(41-6)19-28(26)31(36)24-7-9-27(34)10-8-24/h7-10,17-19,25,31H,11-16H2,1-6H3
InChIKeySOTSUNUEFINSJV-UHFFFAOYSA-N
XLogP6.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.20
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 55508237
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
3-phenyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-2-one
CID 47089753
[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818813
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818812
[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945042
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393
1-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240392

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 166345710) is [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone is COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)C1CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC1)CC2.
What is the InChIKey of [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is SOTSUNUEFINSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN2O5S/c1-20-17-21(2)23(4)32(22(20)3)42(38,39)35-14-11-25(12-15-35)33(37)36-16-13-26-18-29(40-5)30(41-6)19-28(26)31(36)24-7-9-27(34)10-8-24/h7-10,17-19,25,31H,11-16H2,1-6H3.
What are the key properties of [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 611.20 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 166345710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).