2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile

C24H24N4 — CID 102136429

IUPAC2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(-c2cc3c4c(c2)CCCN4CCC3)c2c1CCCC2
InChIInChI=1S/C24H24N4/c25-13-20-18-7-1-2-8-19(18)22(21(14-26)23(20)27)17-11-15-5-3-9-28-10-4-6-16(12-17)24(15)28/h11-12H,1-10,27H2
InChIKeyJLOIOKJDDUGISN-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.26
Rot. Bonds1

About 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile

2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile (PubChem CID 102136429) has the molecular formula C24H24N4 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
PubChem CID102136429
Molecular FormulaC24H24N4
Molecular Weight368.48 g/mol
Exact Mass368.20
IUPAC Name2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(-c2cc3c4c(c2)CCCN4CCC3)c2c1CCCC2
InChIInChI=1S/C24H24N4/c25-13-20-18-7-1-2-8-19(18)22(21(14-26)23(20)27)17-11-15-5-3-9-28-10-4-6-16(12-17)24(15)28/h11-12H,1-10,27H2
InChIKeyJLOIOKJDDUGISN-UHFFFAOYSA-N
XLogP4.26
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 27209471
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
4,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2,1,3-benzothiadiazole-5,6-diamine
CID 90278125
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
CID 44591730
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
CID 116993440
4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile
CID 155173585
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
CID 84792249
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176
7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 135252761
6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile
CID 132544332
1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
CID 22157187

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile (CID 102136429) is 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile is N#Cc1c(N)c(C#N)c(-c2cc3c4c(c2)CCCN4CCC3)c2c1CCCC2.
What is the InChIKey of 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile?
The InChIKey is JLOIOKJDDUGISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4/c25-13-20-18-7-1-2-8-19(18)22(21(14-26)23(20)27)17-11-15-5-3-9-28-10-4-6-16(12-17)24(15)28/h11-12H,1-10,27H2.
What are the key properties of 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile?
2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile has a molecular weight of 368.48 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile is sourced from PubChem (CID 102136429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).