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

C37H35N3O8 — CID 67036464

IUPAC4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid
SMILESCCOc1cc(C(=O)C2C(=O)c3cc(-c4ccc(C(N)=O)cn4)ccc3OC23CCNCC3)cc(OCC)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C37H35N3O8/c1-3-46-29-18-25(19-30(47-4-2)31(29)21-5-7-22(8-6-21)36(44)45)33(41)32-34(42)26-17-23(27-11-9-24(20-40-27)35(38)43)10-12-28(26)48-37(32)13-15-39-16-14-37/h5-12,17-20,32,39H,3-4,13-16H2,1-2H3,(H2,38,43)(H,44,45)
InChIKeyJVTHFJDENJJJLY-UHFFFAOYSA-N
MW649.70 g/mol
LogP5.21
Rot. Bonds10

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

4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid (PubChem CID 67036464) has the molecular formula C37H35N3O8 and a molecular weight of 649.70 g/mol. Its IUPAC name is 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid
PubChem CID67036464
Molecular FormulaC37H35N3O8
Molecular Weight649.70 g/mol
Exact Mass649.24
IUPAC Name4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid
SMILESCCOc1cc(C(=O)C2C(=O)c3cc(-c4ccc(C(N)=O)cn4)ccc3OC23CCNCC3)cc(OCC)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C37H35N3O8/c1-3-46-29-18-25(19-30(47-4-2)31(29)21-5-7-22(8-6-21)36(44)45)33(41)32-34(42)26-17-23(27-11-9-24(20-40-27)35(38)43)10-12-28(26)48-37(32)13-15-39-16-14-37/h5-12,17-20,32,39H,3-4,13-16H2,1-2H3,(H2,38,43)(H,44,45)
InChIKeyJVTHFJDENJJJLY-UHFFFAOYSA-N
XLogP5.21
TPSA167.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid (CID 67036464) is 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid is CCOc1cc(C(=O)C2C(=O)c3cc(-c4ccc(C(N)=O)cn4)ccc3OC23CCNCC3)cc(OCC)c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid?
The InChIKey is JVTHFJDENJJJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O8/c1-3-46-29-18-25(19-30(47-4-2)31(29)21-5-7-22(8-6-21)36(44)45)33(41)32-34(42)26-17-23(27-11-9-24(20-40-27)35(38)43)10-12-28(26)48-37(32)13-15-39-16-14-37/h5-12,17-20,32,39H,3-4,13-16H2,1-2H3,(H2,38,43)(H,44,45).
What are the key properties of 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid?
4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid has a molecular weight of 649.70 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(5-carbamoyl-2-pyridinyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-3-carbonyl]-2,6-diethoxyphenyl]benzoic acid is sourced from PubChem (CID 67036464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).