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

C18H21N4O2+ — CID 8609006

IUPAC(1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCC[C@]1(c2ccc(C)cc2)[C@]2(C#N)C(N)=[NH+]C(OC)(OC)[C@@]21C#N
InChIInChI=1S/C18H20N4O2/c1-5-15(13-8-6-12(2)7-9-13)16(10-19)14(21)22-18(23-3,24-4)17(15,16)11-20/h6-9H,5H2,1-4H3,(H2,21,22)/p+1/t15-,16-,17+/m0/s1
InChIKeyRRMGPZUMUOCJAH-YESZJQIVSA-O
MW325.39 g/mol
LogP0.07
Rot. Bonds4

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

(1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8609006) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8609006
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name(1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCC[C@]1(c2ccc(C)cc2)[C@]2(C#N)C(N)=[NH+]C(OC)(OC)[C@@]21C#N
InChIInChI=1S/C18H20N4O2/c1-5-15(13-8-6-12(2)7-9-13)16(10-19)14(21)22-18(23-3,24-4)17(15,16)11-20/h6-9H,5H2,1-4H3,(H2,21,22)/p+1/t15-,16-,17+/m0/s1
InChIKeyRRMGPZUMUOCJAH-YESZJQIVSA-O
XLogP0.07
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)-4,4-diethoxy-6-ethyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610434
(1S,5R,6S)-2-amino-6-(3,4-dimethoxyphenyl)-4,4-dimethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608927
(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
(1S,5R,6S)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610367
(1'S,2R,4S,5'R,6'R)-2'-amino-6'-ethyl-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609828
(1S,5R,6R)-2-amino-6-(2,5-dimethoxyphenyl)-4,4-dimethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608984
(1S,5R,6S)-2-amino-6-(2,5-dimethoxyphenyl)-4,4-dimethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608988
(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
(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608554
(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,6S)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610358
3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile
CID 65003905

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (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) is (1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CC[C@]1(c2ccc(C)cc2)[C@]2(C#N)C(N)=[NH+]C(OC)(OC)[C@@]21C#N.
What is the InChIKey of (1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is RRMGPZUMUOCJAH-YESZJQIVSA-O. The full InChI is InChI=1S/C18H20N4O2/c1-5-15(13-8-6-12(2)7-9-13)16(10-19)14(21)22-18(23-3,24-4)17(15,16)11-20/h6-9H,5H2,1-4H3,(H2,21,22)/p+1/t15-,16-,17+/m0/s1.
What are the key properties of (1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 325.39 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-2-amino-6-ethyl-4,4-dimethoxy-6-(4-methylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8609006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).