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

C20H24N4O3 — CID 8610440

IUPAC(1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@](CC)(c3ccc(OC)cc3)[C@@]12C#N
InChIInChI=1S/C20H24N4O3/c1-5-17(14-8-10-15(25-4)11-9-14)18(12-21)16(23)24-20(26-6-2,27-7-3)19(17,18)13-22/h8-11H,5-7H2,1-4H3,(H2,23,24)/t17-,18-,19+/m0/s1
InChIKeyRGMLLHYRBQQHJI-GBESFXJTSA-N
MW368.44 g/mol
LogP2.47
Rot. Bonds7

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

(1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8610440) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8610440
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@](CC)(c3ccc(OC)cc3)[C@@]12C#N
InChIInChI=1S/C20H24N4O3/c1-5-17(14-8-10-15(25-4)11-9-14)18(12-21)16(23)24-20(26-6-2,27-7-3)19(17,18)13-22/h8-11H,5-7H2,1-4H3,(H2,23,24)/t17-,18-,19+/m0/s1
InChIKeyRGMLLHYRBQQHJI-GBESFXJTSA-N
XLogP2.47
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8609006
(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
(1S,5R)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608874
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610434
(1R)-2-ethyl-2-(4-methoxyphenyl)cyclopropan-1-amine
CID 105445465
(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610372
2-amino-6-(2,5-difluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3378628
(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
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
(1'S,2R,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)-6'-methylspiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607902

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (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) is (1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@](CC)(c3ccc(OC)cc3)[C@@]12C#N.
What is the InChIKey of (1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is RGMLLHYRBQQHJI-GBESFXJTSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-5-17(14-8-10-15(25-4)11-9-14)18(12-21)16(23)24-20(26-6-2,27-7-3)19(17,18)13-22/h8-11H,5-7H2,1-4H3,(H2,23,24)/t17-,18-,19+/m0/s1.
What are the key properties of (1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6S)-2-amino-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 368.44 g/mol, XLogP of 2.47, 7 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-4,4-diethoxy-6-ethyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8610440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).