(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

C17H17N4O2S+ — CID 8607902

IUPAC(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
SMILESCOc1ccc([C@@]2(C)[C@]3(C#N)C(N)=[NH+][C@@]4(OCCS4)[C@@]32C#N)cc1
InChIInChI=1S/C17H16N4O2S/c1-14(11-3-5-12(22-2)6-4-11)15(9-18)13(20)21-17(16(14,15)10-19)23-7-8-24-17/h3-6H,7-8H2,1-2H3,(H2,20,21)/p+1/t14-,15-,16+,17+/m0/s1
InChIKeyBYOFUAFHKPISGF-MWDXBVQZSA-O
MW341.42 g/mol
LogP-0.14
Rot. Bonds2

About (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

(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 (PubChem CID 8607902) has the molecular formula C17H17N4O2S+ and a molecular weight of 341.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8607902
Molecular FormulaC17H17N4O2S+
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name(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
SMILESCOc1ccc([C@@]2(C)[C@]3(C#N)C(N)=[NH+][C@@]4(OCCS4)[C@@]32C#N)cc1
InChIInChI=1S/C17H16N4O2S/c1-14(11-3-5-12(22-2)6-4-11)15(9-18)13(20)21-17(16(14,15)10-19)23-7-8-24-17/h3-6H,7-8H2,1-2H3,(H2,20,21)/p+1/t14-,15-,16+,17+/m0/s1
InChIKeyBYOFUAFHKPISGF-MWDXBVQZSA-O
XLogP-0.14
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
CID 8608188
CID 8608188
CID 8608165
CID 8608165
(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,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
(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-(3,4-dimethoxyphenyl)-4,4-dimethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608927
(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
(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609867
(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,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610372
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@]2(C)[C@]3(C#N)C(N)=[NH+][C@@]4(OCCS4)[C@@]32C#N)cc1.
What is the InChIKey of (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?
The InChIKey is BYOFUAFHKPISGF-MWDXBVQZSA-O. The full InChI is InChI=1S/C17H16N4O2S/c1-14(11-3-5-12(22-2)6-4-11)15(9-18)13(20)21-17(16(14,15)10-19)23-7-8-24-17/h3-6H,7-8H2,1-2H3,(H2,20,21)/p+1/t14-,15-,16+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 341.42 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8607902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).