3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C36H41FN2O4 — CID 169493683

About 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 169493683) has the molecular formula C36H41FN2O4 and a molecular weight of 584.73 g/mol. Its IUPAC name is 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 169493683
• Molecular Formula: C36H41FN2O4
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.31
• IUPAC Name: 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)C(C)C(=O)O)cc4O3)cc2CN2CCCC3(CC3)C2)c(F)cn1
• InChI: InChI=1S/C36H41FN2O4/c1-22(35(40)41)34(24-5-6-24)26-7-4-23-9-11-31(43-32(23)17-26)25-8-10-28(29-18-33(42-2)38-19-30(29)37)27(16-25)20-39-15-3-12-36(21-39)13-14-36/h4,7-8,10,16-19,22,24,31,34H,3,5-6,9,11-15,20-21H2,1-2H3,(H,40,41)
• InChIKey: DAKQJAIHLRICHW-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 169493683) is 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)C(C)C(=O)O)cc4O3)cc2CN2CCCC3(CC3)C2)c(F)cn1.

What is the InChIKey of 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is DAKQJAIHLRICHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN2O4/c1-22(35(40)41)34(24-5-6-24)26-7-4-23-9-11-31(43-32(23)17-26)25-8-10-28(29-18-33(42-2)38-19-30(29)37)27(16-25)20-39-15-3-12-36(21-39)13-14-36/h4,7-8,10,16-19,22,24,31,34H,3,5-6,9,11-15,20-21H2,1-2H3,(H,40,41).

What are the key properties of 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 584.73 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 169493683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).