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

C14H18N4O2 — CID 1204958

IUPAC(1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@]2(C#N)C3(CCCCC3)[C@]12C#N
InChIInChI=1S/C14H18N4O2/c1-19-14(20-2)13(9-16)11(6-4-3-5-7-11)12(13,8-15)10(17)18-14/h3-7H2,1-2H3,(H2,17,18)/t12-,13+/m1/s1
InChIKeyNPRBNBVEAFMMEW-OLZOCXBDSA-N
MW274.32 g/mol
LogP1.29
Rot. Bonds2

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

(1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (PubChem CID 1204958) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
PubChem CID1204958
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@]2(C#N)C3(CCCCC3)[C@]12C#N
InChIInChI=1S/C14H18N4O2/c1-19-14(20-2)13(9-16)11(6-4-3-5-7-11)12(13,8-15)10(17)18-14/h3-7H2,1-2H3,(H2,17,18)/t12-,13+/m1/s1
InChIKeyNPRBNBVEAFMMEW-OLZOCXBDSA-N
XLogP1.29
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.29
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 (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The IUPAC name of (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (CID 1204958) is (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The canonical SMILES for (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is COC1(OC)N=C(N)[C@]2(C#N)C3(CCCCC3)[C@]12C#N.
What is the InChIKey of (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The InChIKey is NPRBNBVEAFMMEW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-19-14(20-2)13(9-16)11(6-4-3-5-7-11)12(13,8-15)10(17)18-14/h3-7H2,1-2H3,(H2,17,18)/t12-,13+/m1/s1.
What are the key properties of (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
(1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile has a molecular weight of 274.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-amino-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is sourced from PubChem (CID 1204958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).