sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate

C34H30N3NaO6 — CID 23690811

About sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate

sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate (PubChem CID 23690811) has the molecular formula C34H30N3NaO6 and a molecular weight of 599.62 g/mol. Its IUPAC name is sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate
• PubChem CID: 23690811
• Molecular Formula: C34H30N3NaO6
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.20
• IUPAC Name: sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate
• SMILES: CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cc(C(=O)[O-])ccn4)ccc2O3)cc2c(C3CC3)nccc12.[Na+]
• InChI: InChI=1S/C34H31N3O6.Na/c1-2-42-30-18-23(16-25-24(30)8-12-36-31(25)20-3-4-20)32(39)37-13-9-34(10-14-37)19-28(38)26-15-21(5-6-29(26)43-34)27-17-22(33(40)41)7-11-35-27;/h5-8,11-12,15-18,20H,2-4,9-10,13-14,19H2,1H3,(H,40,41);/q;+1/p-1
• InChIKey: MSKLYYFMHJQVQD-UHFFFAOYSA-M
• XLogP: 1.58
• TPSA: 121.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate?

The IUPAC name of sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate (CID 23690811) is sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate.

What is the SMILES notation for sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate?

The canonical SMILES for sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cc(C(=O)[O-])ccn4)ccc2O3)cc2c(C3CC3)nccc12.[Na+].

What is the InChIKey of sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate?

The InChIKey is MSKLYYFMHJQVQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31N3O6.Na/c1-2-42-30-18-23(16-25-24(30)8-12-36-31(25)20-3-4-20)32(39)37-13-9-34(10-14-37)19-28(38)26-15-21(5-6-29(26)43-34)27-17-22(33(40)41)7-11-35-27;/h5-8,11-12,15-18,20H,2-4,9-10,13-14,19H2,1H3,(H,40,41);/q;+1/p-1.

What are the key properties of sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate?

sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate has a molecular weight of 599.62 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate is sourced from PubChem (CID 23690811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).