1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C17H23N3 — CID 749168

IUPAC1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C17H23N3/c1-12(2)16-14-8-4-3-7-13(14)15(11-18)17(19-16)20-9-5-6-10-20/h12H,3-10H2,1-2H3
InChIKeyHYEYJAPSLHHBLG-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.56
Rot. Bonds2

About 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 749168) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID749168
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C17H23N3/c1-12(2)16-14-8-4-3-7-13(14)15(11-18)17(19-16)20-9-5-6-10-20/h12H,3-10H2,1-2H3
InChIKeyHYEYJAPSLHHBLG-UHFFFAOYSA-N
XLogP3.56
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 749168) is 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is HYEYJAPSLHHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-12(2)16-14-8-4-3-7-13(14)15(11-18)17(19-16)20-9-5-6-10-20/h12H,3-10H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 269.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 749168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).