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

C18H20N4O5 — CID 7127481

IUPAC(1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOc1ccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1OC
InChIInChI=1S/C18H20N4O5/c1-23-11-7-6-10(12(24-2)13(11)25-3)14-16(8-19)15(21)22-18(26-4,27-5)17(14,16)9-20/h6-7,14H,1-5H3,(H2,21,22)/t14-,16-,17-/m1/s1
InChIKeySHZCIZDFORDIAJ-DJIMGWMZSA-N
MW372.38 g/mol
LogP1.15
Rot. Bonds6

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

(1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7127481) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7127481
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name(1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOc1ccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1OC
InChIInChI=1S/C18H20N4O5/c1-23-11-7-6-10(12(24-2)13(11)25-3)14-16(8-19)15(21)22-18(26-4,27-5)17(14,16)9-20/h6-7,14H,1-5H3,(H2,21,22)/t14-,16-,17-/m1/s1
InChIKeySHZCIZDFORDIAJ-DJIMGWMZSA-N
XLogP1.15
TPSA132.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8023180
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
(1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98400174
2-amino-6-(2-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3356305
(1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7999238
2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359193
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127449
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
2-amino-6-(3,5-dimethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3386829
(1R,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98147837
(1R,5R,6S)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398723
(1R,5R,6S)-2-amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398727

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (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) is (1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COc1ccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1OC.
What is the InChIKey of (1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is SHZCIZDFORDIAJ-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-23-11-7-6-10(12(24-2)13(11)25-3)14-16(8-19)15(21)22-18(26-4,27-5)17(14,16)9-20/h6-7,14H,1-5H3,(H2,21,22)/t14-,16-,17-/m1/s1.
What are the key properties of (1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 372.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-2-amino-4,4-dimethoxy-6-(2,3,4-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7127481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).