5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole

C28H26Cl2N6O — CID 162491359

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole (PubChem CID 162491359) has the molecular formula C28H26Cl2N6O and a molecular weight of 533.46 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole
• PubChem CID: 162491359
• Molecular Formula: C28H26Cl2N6O
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.15
• IUPAC Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole
• SMILES: Clc1cccc(Cl)c1-c1noc(C2CC2)c1C=C1CC2(CCN(c3cccc(-c4nn[nH]n4)c3)CC2)C1
• InChI: InChI=1S/C28H26Cl2N6O/c29-22-5-2-6-23(30)24(22)25-21(26(37-33-25)18-7-8-18)13-17-15-28(16-17)9-11-36(12-10-28)20-4-1-3-19(14-20)27-31-34-35-32-27/h1-6,13-14,18H,7-12,15-16H2,(H,31,32,34,35)
• InChIKey: RDBPLEJXJYVOKM-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole (CID 162491359) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1C=C1CC2(CCN(c3cccc(-c4nn[nH]n4)c3)CC2)C1.

What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

The InChIKey is RDBPLEJXJYVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N6O/c29-22-5-2-6-23(30)24(22)25-21(26(37-33-25)18-7-8-18)13-17-15-28(16-17)9-11-36(12-10-28)20-4-1-3-19(14-20)27-31-34-35-32-27/h1-6,13-14,18H,7-12,15-16H2,(H,31,32,34,35).

What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole?

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole has a molecular weight of 533.46 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-[3-(2H-tetrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-2-ylidene]methyl]-1,2-oxazole is sourced from PubChem (CID 162491359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).