5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole

C30H24Cl2N6O — CID 159465852

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole (PubChem CID 159465852) has the molecular formula C30H24Cl2N6O and a molecular weight of 555.47 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole
• PubChem CID: 159465852
• Molecular Formula: C30H24Cl2N6O
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.14
• IUPAC Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole
• SMILES: Clc1cccc(Cl)c1-c1noc(C2CC2)c1/C=C/C1C2CN(c3ccc4nc(C5=NN=NC5)ccc4c3)CC12
• InChI: InChI=1S/C30H24Cl2N6O/c31-23-2-1-3-24(32)28(23)29-20(30(39-36-29)16-4-5-16)9-8-19-21-14-38(15-22(19)21)18-7-11-25-17(12-18)6-10-26(34-25)27-13-33-37-35-27/h1-3,6-12,16,19,21-22H,4-5,13-15H2/b9-8+
• InChIKey: LVDZZNMMEQPHLF-CMDGGOBGSA-N
• XLogP: 7.64
• TPSA: 79.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole (CID 159465852) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1/C=C/C1C2CN(c3ccc4nc(C5=NN=NC5)ccc4c3)CC12.

What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole?

The InChIKey is LVDZZNMMEQPHLF-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H24Cl2N6O/c31-23-2-1-3-24(32)28(23)29-20(30(39-36-29)16-4-5-16)9-8-19-21-14-38(15-22(19)21)18-7-11-25-17(12-18)6-10-26(34-25)27-13-33-37-35-27/h1-3,6-12,16,19,21-22H,4-5,13-15H2/b9-8+.

What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole?

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole has a molecular weight of 555.47 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[3-[2-(4H-triazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole is sourced from PubChem (CID 159465852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).