(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile

C17H15N5O3 — CID 7343930

IUPAC(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)[C@]3(C(=O)N(C)c4ccccc43)[C@@]12C#N
InChIInChI=1S/C17H15N5O3/c1-22-11-7-5-4-6-10(11)16(13(22)23)14(8-18)12(20)21-17(24-2,25-3)15(14,16)9-19/h4-7H,1-3H3,(H2,20,21)/t14-,15+,16+/m1/s1
InChIKeyAZHSAFNWLXWSGW-PMPSAXMXSA-N
MW337.34 g/mol
LogP0.25
Rot. Bonds2

About (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile

(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile (PubChem CID 7343930) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile
PubChem CID7343930
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)[C@]3(C(=O)N(C)c4ccccc43)[C@@]12C#N
InChIInChI=1S/C17H15N5O3/c1-22-11-7-5-4-6-10(11)16(13(22)23)14(8-18)12(20)21-17(24-2,25-3)15(14,16)9-19/h4-7H,1-3H3,(H2,20,21)/t14-,15+,16+/m1/s1
InChIKeyAZHSAFNWLXWSGW-PMPSAXMXSA-N
XLogP0.25
TPSA124.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile with MolForge

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Related Compounds

3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile
CID 132919206
(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile
CID 98073065
(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
methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate
CID 135004732
ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate
CID 134966925
3-amino-4-(3-methoxy-1-methyl-2-oxoindol-3-yl)-1-methylpyrrole-2,5-dione
CID 102528032
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile
CID 14170385
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
1'-methylspiro[benzimidazole-2,3'-indole]-2'-one
CID 659228
(3S)-1,3-dimethyl-3-(methylsulfonylmethyl)indol-2-one
CID 125478862

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile?
The IUPAC name of (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile (CID 7343930) is (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile?
The canonical SMILES for (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile is COC1(OC)N=C(N)[C@@]2(C#N)[C@]3(C(=O)N(C)c4ccccc43)[C@@]12C#N.
What is the InChIKey of (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile?
The InChIKey is AZHSAFNWLXWSGW-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-22-11-7-5-4-6-10(11)16(13(22)23)14(8-18)12(20)21-17(24-2,25-3)15(14,16)9-19/h4-7H,1-3H3,(H2,20,21)/t14-,15+,16+/m1/s1.
What are the key properties of (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile?
(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile has a molecular weight of 337.34 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile is sourced from PubChem (CID 7343930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).