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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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).