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

C16H16N4O3 — CID 7127449

IUPAC(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOc1cccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c1
InChIInChI=1S/C16H16N4O3/c1-21-11-6-4-5-10(7-11)12-14(8-17)13(19)20-16(22-2,23-3)15(12,14)9-18/h4-7,12H,1-3H3,(H2,19,20)/t12-,14-,15-/m1/s1
InChIKeyZUEQFYOKRIGBPA-BPLDGKMQSA-N
MW312.33 g/mol
LogP1.13
Rot. Bonds4

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

(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7127449) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7127449
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOc1cccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c1
InChIInChI=1S/C16H16N4O3/c1-21-11-6-4-5-10(7-11)12-14(8-17)13(19)20-16(22-2,23-3)15(12,14)9-18/h4-7,12H,1-3H3,(H2,19,20)/t12-,14-,15-/m1/s1
InChIKeyZUEQFYOKRIGBPA-BPLDGKMQSA-N
XLogP1.13
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(3,5-dimethoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3386829
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467
(1R,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98147837
(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,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
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762
2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359957
(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,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
(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
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982373

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7127449) is (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COc1cccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c1.
What is the InChIKey of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is ZUEQFYOKRIGBPA-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-21-11-6-4-5-10(7-11)12-14(8-17)13(19)20-16(22-2,23-3)15(12,14)9-18/h4-7,12H,1-3H3,(H2,19,20)/t12-,14-,15-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 312.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7127449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).