2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile

C20H30N4O2 — CID 3397370

IUPAC2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)C2(C#N)C3(CCC(C(C)(C)C)CC3)C12C#N
InChIInChI=1S/C20H30N4O2/c1-6-25-20(26-7-2)19(13-22)17(18(19,12-21)15(23)24-20)10-8-14(9-11-17)16(3,4)5/h14H,6-11H2,1-5H3,(H2,23,24)
InChIKeyHFSOKOCNUBVEEH-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.34
Rot. Bonds4

About 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile

2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (PubChem CID 3397370) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
PubChem CID3397370
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)C2(C#N)C3(CCC(C(C)(C)C)CC3)C12C#N
InChIInChI=1S/C20H30N4O2/c1-6-25-20(26-7-2)19(13-22)17(18(19,12-21)15(23)24-20)10-8-14(9-11-17)16(3,4)5/h14H,6-11H2,1-5H3,(H2,23,24)
InChIKeyHFSOKOCNUBVEEH-UHFFFAOYSA-N
XLogP3.34
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.34
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 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (CID 3397370) is 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)C2(C#N)C3(CCC(C(C)(C)C)CC3)C12C#N.
What is the InChIKey of 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The InChIKey is HFSOKOCNUBVEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-6-25-20(26-7-2)19(13-22)17(18(19,12-21)15(23)24-20)10-8-14(9-11-17)16(3,4)5/h14H,6-11H2,1-5H3,(H2,23,24).
What are the key properties of 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile has a molecular weight of 358.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4'-tert-butyl-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is sourced from PubChem (CID 3397370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).