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

C16H21N3 — CID 658689

IUPAC1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H21N3/c1-2-15-13-8-4-3-7-12(13)14(11-17)16(18-15)19-9-5-6-10-19/h2-10H2,1H3
InChIKeyGVFYUYRZQZKWFK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.99
Rot. Bonds2

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

1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 658689) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID658689
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H21N3/c1-2-15-13-8-4-3-7-12(13)14(11-17)16(18-15)19-9-5-6-10-19/h2-10H2,1H3
InChIKeyGVFYUYRZQZKWFK-UHFFFAOYSA-N
XLogP2.99
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 658689) is 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCc1nc(N2CCCC2)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is GVFYUYRZQZKWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-15-13-8-4-3-7-12(13)14(11-17)16(18-15)19-9-5-6-10-19/h2-10H2,1H3.
What are the key properties of 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 658689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).