(1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C18H19N4O5+ — CID 7127486

IUPAC(1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCOc1ccc([C@H]2[C@]3(C#N)C(N)=[NH+]C4(OCCO4)[C@]23C#N)c(OC)c1OC
InChIInChI=1S/C18H18N4O5/c1-23-11-5-4-10(12(24-2)13(11)25-3)14-16(8-19)15(21)22-18(17(14,16)9-20)26-6-7-27-18/h4-5,14H,6-7H2,1-3H3,(H2,21,22)/p+1/t14-,16+,17+/m0/s1
InChIKeyRYMNKCAFNMMHNN-USXIJHARSA-O
MW371.37 g/mol
LogP-1.02
Rot. Bonds4

About (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 7127486) has the molecular formula C18H19N4O5+ and a molecular weight of 371.37 g/mol. Its IUPAC name is (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID7127486
Molecular FormulaC18H19N4O5+
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name(1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCOc1ccc([C@H]2[C@]3(C#N)C(N)=[NH+]C4(OCCO4)[C@]23C#N)c(OC)c1OC
InChIInChI=1S/C18H18N4O5/c1-23-11-5-4-10(12(24-2)13(11)25-3)14-16(8-19)15(21)22-18(17(14,16)9-20)26-6-7-27-18/h4-5,14H,6-7H2,1-3H3,(H2,21,22)/p+1/t14-,16+,17+/m0/s1
InChIKeyRYMNKCAFNMMHNN-USXIJHARSA-O
XLogP-1.02
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Related Compounds

(1'S,5'R,6'S)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7319540
(1'S,5'R,6'R)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7319542
(1'S,5'R,6'R)-2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7099615
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127481
(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608317
(1S,5R,6R)-2-amino-6-(2,5-dimethoxyphenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8020939
(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608259
(1'R,5'S,6'S)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26524998
(1'S,5'R,6'S)-2'-amino-6'-(3,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7127497
3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352702
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127470
(1'S,2R,5'R,6'R)-2'-amino-6'-(2,4-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607473

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 7127486) is (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is COc1ccc([C@H]2[C@]3(C#N)C(N)=[NH+]C4(OCCO4)[C@]23C#N)c(OC)c1OC.
What is the InChIKey of (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is RYMNKCAFNMMHNN-USXIJHARSA-O. The full InChI is InChI=1S/C18H18N4O5/c1-23-11-5-4-10(12(24-2)13(11)25-3)14-16(8-19)15(21)22-18(17(14,16)9-20)26-6-7-27-18/h4-5,14H,6-7H2,1-3H3,(H2,21,22)/p+1/t14-,16+,17+/m0/s1.
What are the key properties of (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 371.37 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 7127486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).