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

C17H18N4O3 — CID 7045565

IUPAC(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOc1ccccc1[C@@H]1[C@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N
InChIInChI=1S/C17H18N4O3/c1-4-24-12-8-6-5-7-11(12)13-15(9-18)14(20)21-17(22-2,23-3)16(13,15)10-19/h5-8,13H,4H2,1-3H3,(H2,20,21)/t13-,15-,16-/m1/s1
InChIKeyQMMOAEYCENDPIV-FVQBIDKESA-N
MW326.36 g/mol
LogP1.52
Rot. Bonds5

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

(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7045565) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7045565
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOc1ccccc1[C@@H]1[C@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N
InChIInChI=1S/C17H18N4O3/c1-4-24-12-8-6-5-7-11(12)13-15(9-18)14(20)21-17(22-2,23-3)16(13,15)10-19/h5-8,13H,4H2,1-3H3,(H2,20,21)/t13-,15-,16-/m1/s1
InChIKeyQMMOAEYCENDPIV-FVQBIDKESA-N
XLogP1.52
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5R,6S)-2-amino-6-(2-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98400094
(1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7999238
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359193
(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
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
(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
(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,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98147837
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7045565) is (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOc1ccccc1[C@@H]1[C@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N.
What is the InChIKey of (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is QMMOAEYCENDPIV-FVQBIDKESA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-24-12-8-6-5-7-11(12)13-15(9-18)14(20)21-17(22-2,23-3)16(13,15)10-19/h5-8,13H,4H2,1-3H3,(H2,20,21)/t13-,15-,16-/m1/s1.
What are the key properties of (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 326.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-2-amino-6-(2-ethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7045565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).