2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline

C18H28N2OS — CID 142171872

IUPAC2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
SMILESCSN1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIInChI=1S/C18H28N2OS/c1-22-20-12-8-16-6-7-18(14-17(16)15-20)21-13-5-11-19-9-3-2-4-10-19/h6-7,14H,2-5,8-13,15H2,1H3
InChIKeyXMKODQLYRBDGOY-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.58
Rot. Bonds6

About 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline

2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline (PubChem CID 142171872) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
PubChem CID142171872
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
SMILESCSN1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIInChI=1S/C18H28N2OS/c1-22-20-12-8-16-6-7-18(14-17(16)15-20)21-13-5-11-19-9-3-2-4-10-19/h6-7,14H,2-5,8-13,15H2,1H3
InChIKeyXMKODQLYRBDGOY-UHFFFAOYSA-N
XLogP3.58
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 142171690
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile
CID 59640602
1-[3-[(8-methylidene-6,7-dihydro-5H-naphthalen-2-yl)oxy]propyl]piperidine
CID 142171774
1-[3-(3,4-dihydro-2H-chromen-7-yloxy)propyl]piperidine
CID 141195419
(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59640618
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 143379957
1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine
CID 11545198
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline (CID 142171872) is 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline is CSN1CCc2ccc(OCCCN3CCCCC3)cc2C1.
What is the InChIKey of 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline?
The InChIKey is XMKODQLYRBDGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-22-20-12-8-16-6-7-18(14-17(16)15-20)21-13-5-11-19-9-3-2-4-10-19/h6-7,14H,2-5,8-13,15H2,1H3.
What are the key properties of 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline?
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline has a molecular weight of 320.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142171872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).