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

C18H26N4O2 — CID 3361225

IUPAC2-amino-4'-tert-butyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)C2(C#N)C3(CCC(C(C)(C)C)CC3)C12C#N
InChIInChI=1S/C18H26N4O2/c1-14(2,3)12-6-8-15(9-7-12)16(10-19)13(21)22-18(23-4,24-5)17(15,16)11-20/h12H,6-9H2,1-5H3,(H2,21,22)
InChIKeyRTEUZGZOPCWQER-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.56
Rot. Bonds2

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

2-amino-4'-tert-butyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (PubChem CID 3361225) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-amino-4'-tert-butyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4'-tert-butyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
PubChem CID3361225
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2-amino-4'-tert-butyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)C2(C#N)C3(CCC(C(C)(C)C)CC3)C12C#N
InChIInChI=1S/C18H26N4O2/c1-14(2,3)12-6-8-15(9-7-12)16(10-19)13(21)22-18(23-4,24-5)17(15,16)11-20/h12H,6-9H2,1-5H3,(H2,21,22)
InChIKeyRTEUZGZOPCWQER-UHFFFAOYSA-N
XLogP2.56
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.56
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-dimethoxyspiro[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-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile (CID 3361225) is 2-amino-4'-tert-butyl-4,4-dimethoxyspiro[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-dimethoxyspiro[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-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is COC1(OC)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-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
The InChIKey is RTEUZGZOPCWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-14(2,3)12-6-8-15(9-7-12)16(10-19)13(21)22-18(23-4,24-5)17(15,16)11-20/h12H,6-9H2,1-5H3,(H2,21,22).
What are the key properties of 2-amino-4'-tert-butyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile?
2-amino-4'-tert-butyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile has a molecular weight of 330.43 g/mol, XLogP of 2.56, 2 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-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclohexane]-1,5-dicarbonitrile is sourced from PubChem (CID 3361225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).