(1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C16H14N4O4 — CID 98071794

IUPAC(1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@]12C#N
InChIInChI=1S/C16H14N4O4/c1-21-16(22-2)15(7-18)12(14(15,6-17)13(19)20-16)9-3-4-10-11(5-9)24-8-23-10/h3-5,12H,8H2,1-2H3,(H2,19,20)/t12-,14+,15-/m0/s1
InChIKeyPNKPXOCANVHXSM-CFVMTHIKSA-N
MW326.31 g/mol
LogP0.85
Rot. Bonds3

About (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

(1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 98071794) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID98071794
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name(1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@]12C#N
InChIInChI=1S/C16H14N4O4/c1-21-16(22-2)15(7-18)12(14(15,6-17)13(19)20-16)9-3-4-10-11(5-9)24-8-23-10/h3-5,12H,8H2,1-2H3,(H2,19,20)/t12-,14+,15-/m0/s1
InChIKeyPNKPXOCANVHXSM-CFVMTHIKSA-N
XLogP0.85
TPSA122.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile with MolForge

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Related Compounds

(1R,5R,6S)-2-amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398727
2-amino-6-(2-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3356305
(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 7357206
(1R,5R,6S)-2-amino-4,4-bis(ethylsulfanyl)-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99844236
[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
CID 72695980
(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 12033273
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
CID 66748443
methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate
CID 11988726

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 98071794) is (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@]12C#N.
What is the InChIKey of (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is PNKPXOCANVHXSM-CFVMTHIKSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-21-16(22-2)15(7-18)12(14(15,6-17)13(19)20-16)9-3-4-10-11(5-9)24-8-23-10/h3-5,12H,8H2,1-2H3,(H2,19,20)/t12-,14+,15-/m0/s1.
What are the key properties of (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 326.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 98071794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).