4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid

C24H25FN2O3 — CID 137434614

IUPAC4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid
SMILESCCOc1ncc(C#Cc2ccc3c(c2)C2(CC2)CN(CCCC(=O)O)C3)cc1F
InChIInChI=1S/C24H25FN2O3/c1-2-30-23-21(25)13-18(14-26-23)6-5-17-7-8-19-15-27(11-3-4-22(28)29)16-24(9-10-24)20(19)12-17/h7-8,12-14H,2-4,9-11,15-16H2,1H3,(H,28,29)
InChIKeyIKOUZBAORPHGBF-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.73
Rot. Bonds6

About 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid

4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid (PubChem CID 137434614) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid
PubChem CID137434614
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid
SMILESCCOc1ncc(C#Cc2ccc3c(c2)C2(CC2)CN(CCCC(=O)O)C3)cc1F
InChIInChI=1S/C24H25FN2O3/c1-2-30-23-21(25)13-18(14-26-23)6-5-17-7-8-19-15-27(11-3-4-22(28)29)16-24(9-10-24)20(19)12-17/h7-8,12-14H,2-4,9-11,15-16H2,1H3,(H,28,29)
InChIKeyIKOUZBAORPHGBF-UHFFFAOYSA-N
XLogP3.73
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid?
The IUPAC name of 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid (CID 137434614) is 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid?
The canonical SMILES for 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid is CCOc1ncc(C#Cc2ccc3c(c2)C2(CC2)CN(CCCC(=O)O)C3)cc1F.
What is the InChIKey of 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid?
The InChIKey is IKOUZBAORPHGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-2-30-23-21(25)13-18(14-26-23)6-5-17-7-8-19-15-27(11-3-4-22(28)29)16-24(9-10-24)20(19)12-17/h7-8,12-14H,2-4,9-11,15-16H2,1H3,(H,28,29).
What are the key properties of 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid?
4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid has a molecular weight of 408.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(6-ethoxy-5-fluoro-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid is sourced from PubChem (CID 137434614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).