7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid

C28H22Cl2N4O3 — CID 155091074

About 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid

7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid (PubChem CID 155091074) has the molecular formula C28H22Cl2N4O3 and a molecular weight of 533.42 g/mol. Its IUPAC name is 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid
• PubChem CID: 155091074
• Molecular Formula: C28H22Cl2N4O3
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.11
• IUPAC Name: 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid
• SMILES: O=C(O)c1cc2ccc(N3CC4C(C=Cc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)cc2nn1
• InChI: InChI=1S/C28H22Cl2N4O3/c29-21-2-1-3-22(30)25(21)26-18(27(37-33-26)14-4-5-14)9-8-17-19-12-34(13-20(17)19)16-7-6-15-10-24(28(35)36)32-31-23(15)11-16/h1-3,6-11,14,17,19-20H,4-5,12-13H2,(H,35,36)
• InChIKey: CVCREIKBRKDNBC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 92.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid?

The IUPAC name of 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid (CID 155091074) is 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid.

What is the SMILES notation for 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid?

The canonical SMILES for 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid is O=C(O)c1cc2ccc(N3CC4C(C=Cc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)cc2nn1.

What is the InChIKey of 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid?

The InChIKey is CVCREIKBRKDNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O3/c29-21-2-1-3-22(30)25(21)26-18(27(37-33-26)14-4-5-14)9-8-17-19-12-34(13-20(17)19)16-7-6-15-10-24(28(35)36)32-31-23(15)11-16/h1-3,6-11,14,17,19-20H,4-5,12-13H2,(H,35,36).

What are the key properties of 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid?

7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid has a molecular weight of 533.42 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid is sourced from PubChem (CID 155091074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).