5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

C35H32FN3O7 — CID 25000259

IUPAC5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc(OCC)c1-c1ccc(F)nc1
InChIInChI=1S/C35H32FN3O7/c1-3-44-29-15-23(16-30(45-4-2)32(29)22-6-8-31(36)38-20-22)33(41)39-11-9-35(10-12-39)17-27(40)26-14-21(5-7-28(26)46-35)24-13-25(34(42)43)19-37-18-24/h5-8,13-16,18-20H,3-4,9-12,17H2,1-2H3,(H,42,43)
InChIKeyKYGDELWKCNLMTC-UHFFFAOYSA-N
MW625.65 g/mol
LogP6.09
Rot. Bonds8

About 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (PubChem CID 25000259) has the molecular formula C35H32FN3O7 and a molecular weight of 625.65 g/mol. Its IUPAC name is 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
PubChem CID25000259
Molecular FormulaC35H32FN3O7
Molecular Weight625.65 g/mol
Exact Mass625.22
IUPAC Name5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc(OCC)c1-c1ccc(F)nc1
InChIInChI=1S/C35H32FN3O7/c1-3-44-29-15-23(16-30(45-4-2)32(29)22-6-8-31(36)38-20-22)33(41)39-11-9-35(10-12-39)17-27(40)26-14-21(5-7-28(26)46-35)24-13-25(34(42)43)19-37-18-24/h5-8,13-16,18-20H,3-4,9-12,17H2,1-2H3,(H,42,43)
InChIKeyKYGDELWKCNLMTC-UHFFFAOYSA-N
XLogP6.09
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid (CID 25000259) is 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc(OCC)c1-c1ccc(F)nc1.
What is the InChIKey of 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
The InChIKey is KYGDELWKCNLMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O7/c1-3-44-29-15-23(16-30(45-4-2)32(29)22-6-8-31(36)38-20-22)33(41)39-11-9-35(10-12-39)17-27(40)26-14-21(5-7-28(26)46-35)24-13-25(34(42)43)19-37-18-24/h5-8,13-16,18-20H,3-4,9-12,17H2,1-2H3,(H,42,43).
What are the key properties of 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid?
5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid has a molecular weight of 625.65 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1'-[3,5-diethoxy-4-(6-fluoro-3-pyridinyl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 25000259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).