6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline

C16H24N2O2S — CID 82765352

IUPAC6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(C1CNCC1SC)CC2
InChIInChI=1S/C16H24N2O2S/c1-19-14-6-11-4-5-18(10-12(11)7-15(14)20-2)13-8-17-9-16(13)21-3/h6-7,13,16-17H,4-5,8-10H2,1-3H3
InChIKeyDADULOPMRZBDMO-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.77
Rot. Bonds4

About 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 82765352) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID82765352
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(C1CNCC1SC)CC2
InChIInChI=1S/C16H24N2O2S/c1-19-14-6-11-4-5-18(10-12(11)7-15(14)20-2)13-8-17-9-16(13)21-3/h6-7,13,16-17H,4-5,8-10H2,1-3H3
InChIKeyDADULOPMRZBDMO-UHFFFAOYSA-N
XLogP1.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 82760577
6,7-dimethoxy-2-[(1R,3S)-3-methylcyclohexyl]-3,4-dihydro-1H-isoquinoline
CID 7445947
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
6,7-dimethoxy-2-methylsulfinyl-3,4-dihydro-1H-isoquinoline
CID 155395771
2,6-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine
CID 82760826
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641
6,7-dimethoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120663402
(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 30467723
7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane
CID 107455318

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline (CID 82765352) is 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(C1CNCC1SC)CC2.
What is the InChIKey of 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is DADULOPMRZBDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-19-14-6-11-4-5-18(10-12(11)7-15(14)20-2)13-8-17-9-16(13)21-3/h6-7,13,16-17H,4-5,8-10H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 308.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 82765352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).