(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone

C24H30N2O5S — CID 55508237

IUPAC(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CCN(S(C)(=O)=O)CC1)CC2
InChIInChI=1S/C24H30N2O5S/c1-30-21-15-19-11-14-26(24(27)18-9-12-25(13-10-18)32(3,28)29)23(17-7-5-4-6-8-17)20(19)16-22(21)31-2/h4-8,15-16,18,23H,9-14H2,1-3H3
InChIKeyVGDBFFYDVSEHJU-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.85
Rot. Bonds5

About (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone

(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 55508237) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID55508237
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CCN(S(C)(=O)=O)CC1)CC2
InChIInChI=1S/C24H30N2O5S/c1-30-21-15-19-11-14-26(24(27)18-9-12-25(13-10-18)32(3,28)29)23(17-7-5-4-6-8-17)20(19)16-22(21)31-2/h4-8,15-16,18,23H,9-14H2,1-3H3
InChIKeyVGDBFFYDVSEHJU-UHFFFAOYSA-N
XLogP2.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone with MolForge

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Related Compounds

[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119684254
[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
cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 11876939
(1R)-N-(benzenesulfonyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40836140
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone
CID 166221641
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92541937
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone (CID 55508237) is (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CCN(S(C)(=O)=O)CC1)CC2.
What is the InChIKey of (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is VGDBFFYDVSEHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-30-21-15-19-11-14-26(24(27)18-9-12-25(13-10-18)32(3,28)29)23(17-7-5-4-6-8-17)20(19)16-22(21)31-2/h4-8,15-16,18,23H,9-14H2,1-3H3.
What are the key properties of (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 458.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 55508237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).