2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C14H13N5O2 — CID 3359193

IUPAC2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)C2(C#N)C(c3ccccn3)C12C#N
InChIInChI=1S/C14H13N5O2/c1-20-14(21-2)13(8-16)10(9-5-3-4-6-18-9)12(13,7-15)11(17)19-14/h3-6,10H,1-2H3,(H2,17,19)
InChIKeyDVNAABIGVZKJSX-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.52
Rot. Bonds3

About 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3359193) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3359193
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)C2(C#N)C(c3ccccn3)C12C#N
InChIInChI=1S/C14H13N5O2/c1-20-14(21-2)13(8-16)10(9-5-3-4-6-18-9)12(13,7-15)11(17)19-14/h3-6,10H,1-2H3,(H2,17,19)
InChIKeyDVNAABIGVZKJSX-UHFFFAOYSA-N
XLogP0.52
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
(1R,5R,6S)-2-amino-6-(2-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98400094
(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7045565
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
(1R,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98147837
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127481
2-amino-6-(3,5-dimethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3386829
(1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7999238
2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359100
2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3371540

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3359193) is 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)N=C(N)C2(C#N)C(c3ccccn3)C12C#N.
What is the InChIKey of 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is DVNAABIGVZKJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-20-14(21-2)13(8-16)10(9-5-3-4-6-18-9)12(13,7-15)11(17)19-14/h3-6,10H,1-2H3,(H2,17,19).
What are the key properties of 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 283.29 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3359193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).