6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid

C28H28FN3O5 — CID 132576641

About 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid

6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid (PubChem CID 132576641) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid
• PubChem CID: 132576641
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid
• SMILES: CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cn4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C28H28FN3O5/c1-3-35-24-11-18(12-25(36-4-2)26(24)19-5-8-21(29)9-6-19)15-32-16-28(17-32)13-23(31-37-28)22-10-7-20(14-30-22)27(33)34/h5-12,14H,3-4,13,15-17H2,1-2H3,(H,33,34)
• InChIKey: KRRXSKRETLULOR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid (CID 132576641) is 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid is CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cn4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1.

What is the InChIKey of 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid?

The InChIKey is KRRXSKRETLULOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-3-35-24-11-18(12-25(36-4-2)26(24)19-5-8-21(29)9-6-19)15-32-16-28(17-32)13-23(31-37-28)22-10-7-20(14-30-22)27(33)34/h5-12,14H,3-4,13,15-17H2,1-2H3,(H,33,34).

What are the key properties of 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid?

6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 132576641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).