6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

C23H30N2O3S — CID 59799713

IUPAC6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CC1CCCN(S(=O)(=O)c3ccc(C)cc3)C1)C2
InChIInChI=1S/C23H30N2O3S/c1-18-5-9-23(10-6-18)29(26,27)25-12-3-4-19(16-25)15-24-13-11-20-14-22(28-2)8-7-21(20)17-24/h5-10,14,19H,3-4,11-13,15-17H2,1-2H3
InChIKeyATQMPZJCKJQZCE-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.46
Rot. Bonds5

About 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 59799713) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID59799713
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CC1CCCN(S(=O)(=O)c3ccc(C)cc3)C1)C2
InChIInChI=1S/C23H30N2O3S/c1-18-5-9-23(10-6-18)29(26,27)25-12-3-4-19(16-25)15-24-13-11-20-14-22(28-2)8-7-21(20)17-24/h5-10,14,19H,3-4,11-13,15-17H2,1-2H3
InChIKeyATQMPZJCKJQZCE-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100176
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanamine
CID 55210776
3-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 110638702
2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 59799721
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448
N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151849

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 59799713) is 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(CC1CCCN(S(=O)(=O)c3ccc(C)cc3)C1)C2.
What is the InChIKey of 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ATQMPZJCKJQZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-18-5-9-23(10-6-18)29(26,27)25-12-3-4-19(16-25)15-24-13-11-20-14-22(28-2)8-7-21(20)17-24/h5-10,14,19H,3-4,11-13,15-17H2,1-2H3.
What are the key properties of 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 414.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59799713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).