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

C29H24Cl2N4O3 — CID 138592171

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

6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid (PubChem CID 138592171) has the molecular formula C29H24Cl2N4O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid
• PubChem CID: 138592171
• Molecular Formula: C29H24Cl2N4O3
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.12
• IUPAC Name: 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid
• SMILES: O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
• InChI: InChI=1S/C29H24Cl2N4O3/c30-20-14-32-15-21(31)25(20)26-24(27(38-34-26)16-1-2-16)18-12-29(13-18)7-9-35(10-8-29)19-4-6-22-17(11-19)3-5-23(33-22)28(36)37/h3-6,11-12,14-16H,1-2,7-10,13H2,(H,36,37)
• InChIKey: GVLBROJHBALOBD-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 92.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid (CID 138592171) is 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid is O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1.

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

The InChIKey is GVLBROJHBALOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3/c30-20-14-32-15-21(31)25(20)26-24(27(38-34-26)16-1-2-16)18-12-29(13-18)7-9-35(10-8-29)19-4-6-22-17(11-19)3-5-23(33-22)28(36)37/h3-6,11-12,14-16H,1-2,7-10,13H2,(H,36,37).

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

6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid has a molecular weight of 547.44 g/mol, XLogP of 7.24, 5 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-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 138592171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).