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

C17H16Cl2N4O2 — CID 98065788

IUPAC(1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3Cl)[C@]12C#N
InChIInChI=1S/C17H16Cl2N4O2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)10-6-5-7-11(18)12(10)19/h5-7,13H,3-4H2,1-2H3,(H2,22,23)/t13-,15-,16+/m1/s1
InChIKeyJVADAEPYKLFVFA-BMFZPTHFSA-N
MW379.25 g/mol
LogP3.21
Rot. Bonds5

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

(1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 98065788) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID98065788
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name(1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3Cl)[C@]12C#N
InChIInChI=1S/C17H16Cl2N4O2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)10-6-5-7-11(18)12(10)19/h5-7,13H,3-4H2,1-2H3,(H2,22,23)/t13-,15-,16+/m1/s1
InChIKeyJVADAEPYKLFVFA-BMFZPTHFSA-N
XLogP3.21
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.21
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,6S)-2-amino-6-(2,6-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982389
(1R,5S,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736730
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127469
2-amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
2-amino-6-(3,4-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381183
2-amino-6-(2,4-dimethylphenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3374690
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982385
(1R,5S,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736718
(1S,5R,6R)-2-amino-4,4-diethoxy-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127477
(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7045565
(1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127479

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 98065788) is (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3Cl)[C@]12C#N.
What is the InChIKey of (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is JVADAEPYKLFVFA-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)10-6-5-7-11(18)12(10)19/h5-7,13H,3-4H2,1-2H3,(H2,22,23)/t13-,15-,16+/m1/s1.
What are the key properties of (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 379.25 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 98065788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).