3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C19H27N3 — CID 749186

IUPAC3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCc1nc(NC2CCCCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C19H27N3/c1-2-8-18-16-12-7-6-11-15(16)17(13-20)19(22-18)21-14-9-4-3-5-10-14/h14H,2-12H2,1H3,(H,21,22)
InChIKeyKJXKSKMSNAOJLM-UHFFFAOYSA-N
MW297.45 g/mol
LogP4.53
Rot. Bonds4

About 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 749186) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID749186
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCc1nc(NC2CCCCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C19H27N3/c1-2-8-18-16-12-7-6-11-15(16)17(13-20)19(22-18)21-14-9-4-3-5-10-14/h14H,2-12H2,1H3,(H,21,22)
InChIKeyKJXKSKMSNAOJLM-UHFFFAOYSA-N
XLogP4.53
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 749186) is 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCCc1nc(NC2CCCCC2)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is KJXKSKMSNAOJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c1-2-8-18-16-12-7-6-11-15(16)17(13-20)19(22-18)21-14-9-4-3-5-10-14/h14H,2-12H2,1H3,(H,21,22).
What are the key properties of 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 297.45 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 749186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).