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

C18H26N4O2 — CID 8610558

IUPAC(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)C3(CCCCCCC3)[C@@]12C#N
InChIInChI=1S/C18H26N4O2/c1-3-23-18(24-4-2)17(13-20)15(10-8-6-5-7-9-11-15)16(17,12-19)14(21)22-18/h3-11H2,1-2H3,(H2,21,22)/t16-,17+/m0/s1
InChIKeyZQPGZBYKJPEVRK-DLBZAZTESA-N
MW330.43 g/mol
LogP2.85
Rot. Bonds4

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

(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-1,5-dicarbonitrile (PubChem CID 8610558) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-1,5-dicarbonitrile
PubChem CID8610558
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)C3(CCCCCCC3)[C@@]12C#N
InChIInChI=1S/C18H26N4O2/c1-3-23-18(24-4-2)17(13-20)15(10-8-6-5-7-9-11-15)16(17,12-19)14(21)22-18/h3-11H2,1-2H3,(H2,21,22)/t16-,17+/m0/s1
InChIKeyZQPGZBYKJPEVRK-DLBZAZTESA-N
XLogP2.85
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.85
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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Related Compounds

(1S,5R,6R)-2-amino-6-butyl-4,4-diethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610227
(1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610440
2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 2827341
(1S,5R)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608874
CID 8608631
CID 8608631
(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610108
diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate
CID 792862
CID 8608165
CID 8608165
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-methyl-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8609002
2-amino-6-(2,5-difluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3378628
(1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607794
(1S,5R,6S)-2-amino-6-(2,6-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982389

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'-cyclooctane]-1,5-dicarbonitrile?
The IUPAC name of (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-1,5-dicarbonitrile (CID 8610558) is (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-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'-cyclooctane]-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)[C@@]2(C#N)C3(CCCCCCC3)[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'-cyclooctane]-1,5-dicarbonitrile?
The InChIKey is ZQPGZBYKJPEVRK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-23-18(24-4-2)17(13-20)15(10-8-6-5-7-9-11-15)16(17,12-19)14(21)22-18/h3-11H2,1-2H3,(H2,21,22)/t16-,17+/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'-cyclooctane]-1,5-dicarbonitrile?
(1S,5R)-2-amino-4,4-diethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,1'-cyclooctane]-1,5-dicarbonitrile has a molecular weight of 330.43 g/mol, XLogP of 2.85, 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'-cyclooctane]-1,5-dicarbonitrile is sourced from PubChem (CID 8610558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).