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

C29H23Cl2N7O — CID 155090787

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

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[2-[3-[2-(2H-tetrazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole (PubChem CID 155090787) has the molecular formula C29H23Cl2N7O and a molecular weight of 556.46 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[2-[3-[2-(2H-tetrazol-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-[2-[3-[2-(2H-tetrazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole
• PubChem CID: 155090787
• Molecular Formula: C29H23Cl2N7O
• Molecular Weight: 556.46 g/mol
• Exact Mass: 555.13
• IUPAC Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[2-[3-[2-(2H-tetrazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole
• SMILES: Clc1cccc(Cl)c1-c1noc(C2CC2)c1C=CC1C2CN(c3ccc4nc(-c5nn[nH]n5)ccc4c3)CC12
• InChI: InChI=1S/C29H23Cl2N7O/c30-22-2-1-3-23(31)26(22)27-19(28(39-35-27)15-4-5-15)9-8-18-20-13-38(14-21(18)20)17-7-11-24-16(12-17)6-10-25(32-24)29-33-36-37-34-29/h1-3,6-12,15,18,20-21H,4-5,13-14H2,(H,33,34,36,37)
• InChIKey: ARMIXHAKFPABRM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[2-[3-[2-(2H-tetrazol-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-[2-[3-[2-(2H-tetrazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole (CID 155090787) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[2-[3-[2-(2H-tetrazol-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-[2-[3-[2-(2H-tetrazol-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-[2-[3-[2-(2H-tetrazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1C=CC1C2CN(c3ccc4nc(-c5nn[nH]n5)ccc4c3)CC12.

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

The InChIKey is ARMIXHAKFPABRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N7O/c30-22-2-1-3-23(31)26(22)27-19(28(39-35-27)15-4-5-15)9-8-18-20-13-38(14-21(18)20)17-7-11-24-16(12-17)6-10-25(32-24)29-33-36-37-34-29/h1-3,6-12,15,18,20-21H,4-5,13-14H2,(H,33,34,36,37).

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

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[2-[3-[2-(2H-tetrazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole has a molecular weight of 556.46 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[2-[3-[2-(2H-tetrazol-5-yl)quinolin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenyl]-1,2-oxazole is sourced from PubChem (CID 155090787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).