(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

C18H19N4O3S+ — CID 8607963

IUPAC(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
SMILESCOc1ccc(OC)c([C@]2(C)[C@]3(C#N)C(N)=[NH+][C@@]4(OCCS4)[C@@]32C#N)c1
InChIInChI=1S/C18H18N4O3S/c1-15(12-8-11(23-2)4-5-13(12)24-3)16(9-19)14(21)22-18(17(15,16)10-20)25-6-7-26-18/h4-5,8H,6-7H2,1-3H3,(H2,21,22)/p+1/t15-,16+,17-,18-/m1/s1
InChIKeySCHCXGFHRWTCDV-XMTFNYHQSA-O
MW371.44 g/mol
LogP-0.14
Rot. Bonds3

About (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

(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 (PubChem CID 8607963) has the molecular formula C18H19N4O3S+ and a molecular weight of 371.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8607963
Molecular FormulaC18H19N4O3S+
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name(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
SMILESCOc1ccc(OC)c([C@]2(C)[C@]3(C#N)C(N)=[NH+][C@@]4(OCCS4)[C@@]32C#N)c1
InChIInChI=1S/C18H18N4O3S/c1-15(12-8-11(23-2)4-5-13(12)24-3)16(9-19)14(21)22-18(17(15,16)10-20)25-6-7-26-18/h4-5,8H,6-7H2,1-3H3,(H2,21,22)/p+1/t15-,16+,17-,18-/m1/s1
InChIKeySCHCXGFHRWTCDV-XMTFNYHQSA-O
XLogP-0.14
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608927
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-bromophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607456
[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine
CID 79017767
(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'S)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608481
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OC)c([C@]2(C)[C@]3(C#N)C(N)=[NH+][C@@]4(OCCS4)[C@@]32C#N)c1.
What is the InChIKey of (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?
The InChIKey is SCHCXGFHRWTCDV-XMTFNYHQSA-O. The full InChI is InChI=1S/C18H18N4O3S/c1-15(12-8-11(23-2)4-5-13(12)24-3)16(9-19)14(21)22-18(17(15,16)10-20)25-6-7-26-18/h4-5,8H,6-7H2,1-3H3,(H2,21,22)/p+1/t15-,16+,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.44 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8607963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).