3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate

C37H34N3O8- — CID 58208681

About 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate

3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate (PubChem CID 58208681) has the molecular formula C37H34N3O8- and a molecular weight of 648.69 g/mol. Its IUPAC name is 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate.

Molecular Properties

• Compound Name: 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate
• PubChem CID: 58208681
• Molecular Formula: C37H34N3O8-
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.24
• IUPAC Name: 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate
• SMILES: CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4ccc(C(N)=O)cn4)ccc2O3)cc(OCC)c1-c1cccc(C(=O)[O-])c1
• InChI: InChI=1S/C37H35N3O8/c1-3-46-31-18-26(19-32(47-4-2)33(31)23-6-5-7-24(16-23)36(44)45)35(43)40-14-12-37(13-15-40)20-29(41)27-17-22(9-11-30(27)48-37)28-10-8-25(21-39-28)34(38)42/h5-11,16-19,21H,3-4,12-15,20H2,1-2H3,(H2,38,42)(H,44,45)/p-1
• InChIKey: QAVDIZMXLQQANA-UHFFFAOYSA-M
• XLogP: 4.32
• TPSA: 161.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate?

The IUPAC name of 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate (CID 58208681) is 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate.

What is the SMILES notation for 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate?

The canonical SMILES for 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4ccc(C(N)=O)cn4)ccc2O3)cc(OCC)c1-c1cccc(C(=O)[O-])c1.

What is the InChIKey of 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate?

The InChIKey is QAVDIZMXLQQANA-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H35N3O8/c1-3-46-31-18-26(19-32(47-4-2)33(31)23-6-5-7-24(16-23)36(44)45)35(43)40-14-12-37(13-15-40)20-29(41)27-17-22(9-11-30(27)48-37)28-10-8-25(21-39-28)34(38)42/h5-11,16-19,21H,3-4,12-15,20H2,1-2H3,(H2,38,42)(H,44,45)/p-1.

What are the key properties of 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate?

3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate has a molecular weight of 648.69 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoate is sourced from PubChem (CID 58208681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).