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

C12H16N4O2 — CID 6543213

IUPAC(1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCC[C@]1(C)[C@]2(C#N)C(N)=NC(OC)(OC)[C@@]12C#N
InChIInChI=1S/C12H16N4O2/c1-5-9(2)10(6-13)8(15)16-12(17-3,18-4)11(9,10)7-14/h5H2,1-4H3,(H2,15,16)/t9-,10+,11+/m1/s1
InChIKeyWCKQQLMOCYKKAO-VWYCJHECSA-N
MW248.29 g/mol
LogP0.75
Rot. Bonds3

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

(1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 6543213) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID6543213
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCC[C@]1(C)[C@]2(C#N)C(N)=NC(OC)(OC)[C@@]12C#N
InChIInChI=1S/C12H16N4O2/c1-5-9(2)10(6-13)8(15)16-12(17-3,18-4)11(9,10)7-14/h5H2,1-4H3,(H2,15,16)/t9-,10+,11+/m1/s1
InChIKeyWCKQQLMOCYKKAO-VWYCJHECSA-N
XLogP0.75
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 6543213) is (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CC[C@]1(C)[C@]2(C#N)C(N)=NC(OC)(OC)[C@@]12C#N.
What is the InChIKey of (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is WCKQQLMOCYKKAO-VWYCJHECSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-5-9(2)10(6-13)8(15)16-12(17-3,18-4)11(9,10)7-14/h5H2,1-4H3,(H2,15,16)/t9-,10+,11+/m1/s1.
What are the key properties of (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 248.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 6543213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).