3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile

C16H17N3 — CID 70904160

IUPAC3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CNCC3C(N)=C2)CC=C1
InChIInChI=1S/C16H17N3/c17-9-11-2-1-3-12(6-11)14-7-13-4-5-19-10-15(13)16(18)8-14/h1-2,4-8,12-13,15,19H,3,10,18H2
InChIKeyHBIPMKCWQGFGCF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds1

About 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile

3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70904160) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID70904160
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CNCC3C(N)=C2)CC=C1
InChIInChI=1S/C16H17N3/c17-9-11-2-1-3-12(6-11)14-7-13-4-5-19-10-15(13)16(18)8-14/h1-2,4-8,12-13,15,19H,3,10,18H2
InChIKeyHBIPMKCWQGFGCF-UHFFFAOYSA-N
XLogP2.14
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile (CID 70904160) is 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(C2=CC3C=CNCC3C(N)=C2)CC=C1.
What is the InChIKey of 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is HBIPMKCWQGFGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-9-11-2-1-3-12(6-11)14-7-13-4-5-19-10-15(13)16(18)8-14/h1-2,4-8,12-13,15,19H,3,10,18H2.
What are the key properties of 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile?
3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70904160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).