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

C16H15BrN4O3 — CID 8023180

IUPAC(1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-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)cc1Br
InChIInChI=1S/C16H15BrN4O3/c1-22-11-5-4-9(6-10(11)17)12-14(7-18)13(20)21-16(23-2,24-3)15(12,14)8-19/h4-6,12H,1-3H3,(H2,20,21)/t12-,14-,15-/m1/s1
InChIKeyZWAMITITPCTWGD-BPLDGKMQSA-N
MW391.23 g/mol
LogP1.89
Rot. Bonds4

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

(1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8023180) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8023180
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name(1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-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)cc1Br
InChIInChI=1S/C16H15BrN4O3/c1-22-11-5-4-9(6-10(11)17)12-14(7-18)13(20)21-16(23-2,24-3)15(12,14)8-19/h4-6,12H,1-3H3,(H2,20,21)/t12-,14-,15-/m1/s1
InChIKeyZWAMITITPCTWGD-BPLDGKMQSA-N
XLogP1.89
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (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) is (1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-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)cc1Br.
What is the InChIKey of (1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is ZWAMITITPCTWGD-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-22-11-5-4-9(6-10(11)17)12-14(7-18)13(20)21-16(23-2,24-3)15(12,14)8-19/h4-6,12H,1-3H3,(H2,20,21)/t12-,14-,15-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 391.23 g/mol, XLogP of 1.89, 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-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8023180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).