(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C12H16N4O2 — CID 8608732

IUPAC(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCC[C@@H]1[C@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N
InChIInChI=1S/C12H16N4O2/c1-4-5-8-10(6-13)9(15)16-12(17-2,18-3)11(8,10)7-14/h8H,4-5H2,1-3H3,(H2,15,16)/t8-,10-,11-/m1/s1
InChIKeyGYZJIUGONCSZLO-FBIMIBRVSA-N
MW248.29 g/mol
LogP0.75
Rot. Bonds4

About (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8608732) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8608732
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCC[C@@H]1[C@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N
InChIInChI=1S/C12H16N4O2/c1-4-5-8-10(6-13)9(15)16-12(17-2,18-3)11(8,10)7-14/h8H,4-5H2,1-3H3,(H2,15,16)/t8-,10-,11-/m1/s1
InChIKeyGYZJIUGONCSZLO-FBIMIBRVSA-N
XLogP0.75
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6S)-2-amino-4,4-dimethoxy-6-pentyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608755
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-pentyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608749
(1R,5R,6R)-2-amino-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98196765
(1'S,5'R,6'R)-2'-amino-6'-propylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608246
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
(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,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467
(1R,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98147837
2-amino-6-(3,5-dimethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3386829
2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359193
(1R,5R,6S)-2-amino-6-(2-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98400094

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 8608732) is (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCC[C@@H]1[C@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is GYZJIUGONCSZLO-FBIMIBRVSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-5-8-10(6-13)9(15)16-12(17-2,18-3)11(8,10)7-14/h8H,4-5H2,1-3H3,(H2,15,16)/t8-,10-,11-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 248.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8608732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).