1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C18H25N3 — CID 3801256

IUPAC1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(N2CCC(C)CC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H25N3/c1-3-17-15-7-5-4-6-14(15)16(12-19)18(20-17)21-10-8-13(2)9-11-21/h13H,3-11H2,1-2H3
InChIKeyUNZRBEXRJMYZIK-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.63
Rot. Bonds2

About 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3801256) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3801256
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(N2CCC(C)CC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H25N3/c1-3-17-15-7-5-4-6-14(15)16(12-19)18(20-17)21-10-8-13(2)9-11-21/h13H,3-11H2,1-2H3
InChIKeyUNZRBEXRJMYZIK-UHFFFAOYSA-N
XLogP3.63
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3801256) is 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCc1nc(N2CCC(C)CC2)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is UNZRBEXRJMYZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-3-17-15-7-5-4-6-14(15)16(12-19)18(20-17)21-10-8-13(2)9-11-21/h13H,3-11H2,1-2H3.
What are the key properties of 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 283.42 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3801256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).