5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

C33H29N3O6 — CID 67033568

About 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (PubChem CID 67033568) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
• PubChem CID: 67033568
• Molecular Formula: C33H29N3O6
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.21
• IUPAC Name: 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
• SMILES: COc1cc(C(=O)C2C(=O)c3cc(-c4cncc(C(=O)O)c4)ccc3OC23CCNCC3)nc2c(C3CC3)cccc12
• InChI: InChI=1S/C33H29N3O6/c1-41-27-15-25(36-29-22(18-5-6-18)3-2-4-23(27)29)31(38)28-30(37)24-14-19(20-13-21(32(39)40)17-35-16-20)7-8-26(24)42-33(28)9-11-34-12-10-33/h2-4,7-8,13-18,28,34H,5-6,9-12H2,1H3,(H,39,40)
• InChIKey: SZONCMPGLUWMMS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 127.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (CID 67033568) is 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is COc1cc(C(=O)C2C(=O)c3cc(-c4cncc(C(=O)O)c4)ccc3OC23CCNCC3)nc2c(C3CC3)cccc12.

What is the InChIKey of 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?

The InChIKey is SZONCMPGLUWMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-41-27-15-25(36-29-22(18-5-6-18)3-2-4-23(27)29)31(38)28-30(37)24-14-19(20-13-21(32(39)40)17-35-16-20)7-8-26(24)42-33(28)9-11-34-12-10-33/h2-4,7-8,13-18,28,34H,5-6,9-12H2,1H3,(H,39,40).

What are the key properties of 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?

5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid has a molecular weight of 563.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67033568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).