3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C17H23N3S — CID 708947

IUPAC3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H23N3S/c1-2-21-17-15(12-18)13-8-4-5-9-14(13)16(19-17)20-10-6-3-7-11-20/h2-11H2,1H3
InChIKeyXTLMBDNMLCKCLZ-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.93
Rot. Bonds3

About 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 708947) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID708947
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H23N3S/c1-2-21-17-15(12-18)13-8-4-5-9-14(13)16(19-17)20-10-6-3-7-11-20/h2-11H2,1H3
InChIKeyXTLMBDNMLCKCLZ-UHFFFAOYSA-N
XLogP3.93
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 708947) is 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2.
What is the InChIKey of 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is XTLMBDNMLCKCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-21-17-15(12-18)13-8-4-5-9-14(13)16(19-17)20-10-6-3-7-11-20/h2-11H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 301.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 708947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).