(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

C18H21N4O4+ — CID 8608927

IUPAC(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
SMILESCOc1ccc([C@@]2(C)[C@]3(C#N)C(N)=[NH+]C(OC)(OC)[C@@]32C#N)cc1OC
InChIInChI=1S/C18H20N4O4/c1-15(11-6-7-12(23-2)13(8-11)24-3)16(9-19)14(21)22-18(25-4,26-5)17(15,16)10-20/h6-8H,1-5H3,(H2,21,22)/p+1/t15-,16-,17+/m0/s1
InChIKeyZRBQGZNVJCUZRA-YESZJQIVSA-O
MW357.39 g/mol
LogP-0.61
Rot. Bonds5

About (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

(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 (PubChem CID 8608927) has the molecular formula C18H21N4O4+ and a molecular weight of 357.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8608927
Molecular FormulaC18H21N4O4+
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name(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
SMILESCOc1ccc([C@@]2(C)[C@]3(C#N)C(N)=[NH+]C(OC)(OC)[C@@]32C#N)cc1OC
InChIInChI=1S/C18H20N4O4/c1-15(11-6-7-12(23-2)13(8-11)24-3)16(9-19)14(21)22-18(25-4,26-5)17(15,16)10-20/h6-8H,1-5H3,(H2,21,22)/p+1/t15-,16-,17+/m0/s1
InChIKeyZRBQGZNVJCUZRA-YESZJQIVSA-O
XLogP-0.61
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
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,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-6-(3,4-dimethoxyphenyl)-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608928
(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
(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
(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
(1'S,2R,4R,5'R,6'S)-2'-amino-6'-(3,4-dimethoxyphenyl)-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609625
1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842265
(1'S,2R,5'R,6'S)-2'-amino-6'-(2,5-dimethoxyphenyl)-6'-methylspiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607963
(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
(1'S,5'R,6'S)-2'-amino-6'-(4-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608495
7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
CID 10041984

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@]2(C)[C@]3(C#N)C(N)=[NH+]C(OC)(OC)[C@@]32C#N)cc1OC.
What is the InChIKey of (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?
The InChIKey is ZRBQGZNVJCUZRA-YESZJQIVSA-O. The full InChI is InChI=1S/C18H20N4O4/c1-15(11-6-7-12(23-2)13(8-11)24-3)16(9-19)14(21)22-18(25-4,26-5)17(15,16)10-20/h6-8H,1-5H3,(H2,21,22)/p+1/t15-,16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.39 g/mol, XLogP of -0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8608927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).