4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile

C16H17N3 — CID 2842456

IUPAC4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile
SMILESN#CCCC(CCC#N)C1=NCCc2ccccc21
InChIInChI=1S/C16H17N3/c17-10-3-6-14(7-4-11-18)16-15-8-2-1-5-13(15)9-12-19-16/h1-2,5,8,14H,3-4,6-7,9,12H2
InChIKeyHROTYUWKLASKPY-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.26
Rot. Bonds5

About 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile

4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile (PubChem CID 2842456) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile.

Molecular Properties

Compound Name4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile
PubChem CID2842456
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile
SMILESN#CCCC(CCC#N)C1=NCCc2ccccc21
InChIInChI=1S/C16H17N3/c17-10-3-6-14(7-4-11-18)16-15-8-2-1-5-13(15)9-12-19-16/h1-2,5,8,14H,3-4,6-7,9,12H2
InChIKeyHROTYUWKLASKPY-UHFFFAOYSA-N
XLogP3.26
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile?
The IUPAC name of 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile (CID 2842456) is 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile.
What is the SMILES notation for 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile?
The canonical SMILES for 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile is N#CCCC(CCC#N)C1=NCCc2ccccc21.
What is the InChIKey of 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile?
The InChIKey is HROTYUWKLASKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-10-3-6-14(7-4-11-18)16-15-8-2-1-5-13(15)9-12-19-16/h1-2,5,8,14H,3-4,6-7,9,12H2.
What are the key properties of 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile?
4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile has a molecular weight of 251.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroisoquinolin-1-yl)heptanedinitrile is sourced from PubChem (CID 2842456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).