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

C16H22N4O2 — CID 706837

IUPAC(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)C3(CCCCC3)[C@@]12C#N
InChIInChI=1S/C16H22N4O2/c1-3-21-16(22-4-2)15(11-18)13(8-6-5-7-9-13)14(15,10-17)12(19)20-16/h3-9H2,1-2H3,(H2,19,20)/t14-,15+/m0/s1
InChIKeyMHKZZGLGCXSEEQ-LSDHHAIUSA-N
MW302.38 g/mol
LogP2.07
Rot. Bonds4

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

(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (PubChem CID 706837) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
PubChem CID706837
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)C3(CCCCC3)[C@@]12C#N
InChIInChI=1S/C16H22N4O2/c1-3-21-16(22-4-2)15(11-18)13(8-6-5-7-9-13)14(15,10-17)12(19)20-16/h3-9H2,1-2H3,(H2,19,20)/t14-,15+/m0/s1
InChIKeyMHKZZGLGCXSEEQ-LSDHHAIUSA-N
XLogP2.07
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.07
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,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The IUPAC name of (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (CID 706837) is (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)[C@@]2(C#N)C3(CCCCC3)[C@@]12C#N.
What is the InChIKey of (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The InChIKey is MHKZZGLGCXSEEQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-21-16(22-4-2)15(11-18)13(8-6-5-7-9-13)14(15,10-17)12(19)20-16/h3-9H2,1-2H3,(H2,19,20)/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile has a molecular weight of 302.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is sourced from PubChem (CID 706837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).