6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid

C33H33N3O4 — CID 142582447

About 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid

6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid (PubChem CID 142582447) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid
• PubChem CID: 142582447
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid
• SMILES: CCOc1cc(C(=O)O)nc2ccc(N3CCC4(C=C(c5c(-c6ccccc6C)noc5C5CC5)C4)CC3)cc12
• InChI: InChI=1S/C33H33N3O4/c1-3-39-28-17-27(32(37)38)34-26-11-10-23(16-25(26)28)36-14-12-33(13-15-36)18-22(19-33)29-30(24-7-5-4-6-20(24)2)35-40-31(29)21-8-9-21/h4-7,10-11,16-18,21H,3,8-9,12-15,19H2,1-2H3,(H,37,38)
• InChIKey: SRJIQUFKJLJRQA-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid?

The IUPAC name of 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid (CID 142582447) is 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid?

The canonical SMILES for 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid is CCOc1cc(C(=O)O)nc2ccc(N3CCC4(C=C(c5c(-c6ccccc6C)noc5C5CC5)C4)CC3)cc12.

What is the InChIKey of 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid?

The InChIKey is SRJIQUFKJLJRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-3-39-28-17-27(32(37)38)34-26-11-10-23(16-25(26)28)36-14-12-33(13-15-36)18-22(19-33)29-30(24-7-5-4-6-20(24)2)35-40-31(29)21-8-9-21/h4-7,10-11,16-18,21H,3,8-9,12-15,19H2,1-2H3,(H,37,38).

What are the key properties of 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid?

6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid has a molecular weight of 535.64 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-ethoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 142582447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).