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

C18H20N4O4 — CID 7999238

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

(1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7999238) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 7999238
• Molecular Formula: C18H20N4O4
• Molecular Weight: 356.38 g/mol
• Exact Mass: 356.15
• IUPAC Name: (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCOc1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1OC
• InChI: InChI=1S/C18H20N4O4/c1-5-26-12-7-6-11(8-13(12)23-2)14-16(9-19)15(21)22-18(24-3,25-4)17(14,16)10-20/h6-8,14H,5H2,1-4H3,(H2,21,22)/t14-,16+,17+/m0/s1
• InChIKey: XXNAMCBRQRQGMD-USXIJHARSA-N
• XLogP: 1.53
• TPSA: 122.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.38
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The IUPAC name of (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) is (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

What is the SMILES notation for (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The canonical SMILES for (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOc1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1OC.

What is the InChIKey of (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The InChIKey is XXNAMCBRQRQGMD-USXIJHARSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-5-26-12-7-6-11(8-13(12)23-2)14-16(9-19)15(21)22-18(24-3,25-4)17(14,16)10-20/h6-8,14H,5H2,1-4H3,(H2,21,22)/t14-,16+,17+/m0/s1.

What are the key properties of (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

(1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 356.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6S)-2-amino-6-(4-ethoxy-3-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7999238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).