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

C26H30N2O3 — CID 137424352

IUPAC4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
SMILESCCOc1cc(C)c(C#Cc2ccc3c(c2)C2(CC2)CN(CC(C)CC(=O)O)C3)cn1
InChIInChI=1S/C26H30N2O3/c1-4-31-24-12-19(3)21(14-27-24)7-5-20-6-8-22-16-28(15-18(2)11-25(29)30)17-26(9-10-26)23(22)13-20/h6,8,12-14,18H,4,9-11,15-17H2,1-3H3,(H,29,30)
InChIKeyZQABHSYVBRGFLA-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.15
Rot. Bonds6

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

4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid (PubChem CID 137424352) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
PubChem CID137424352
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
SMILESCCOc1cc(C)c(C#Cc2ccc3c(c2)C2(CC2)CN(CC(C)CC(=O)O)C3)cn1
InChIInChI=1S/C26H30N2O3/c1-4-31-24-12-19(3)21(14-27-24)7-5-20-6-8-22-16-28(15-18(2)11-25(29)30)17-26(9-10-26)23(22)13-20/h6,8,12-14,18H,4,9-11,15-17H2,1-3H3,(H,29,30)
InChIKeyZQABHSYVBRGFLA-UHFFFAOYSA-N
XLogP4.15
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.15
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-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid (CID 137424352) is 4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid is CCOc1cc(C)c(C#Cc2ccc3c(c2)C2(CC2)CN(CC(C)CC(=O)O)C3)cn1.
What is the InChIKey of 4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The InChIKey is ZQABHSYVBRGFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-4-31-24-12-19(3)21(14-27-24)7-5-20-6-8-22-16-28(15-18(2)11-25(29)30)17-26(9-10-26)23(22)13-20/h6,8,12-14,18H,4,9-11,15-17H2,1-3H3,(H,29,30).
What are the key properties of 4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
4-[6-[2-(6-ethoxy-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid has a molecular weight of 418.54 g/mol, XLogP of 4.15, 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-4-methyl-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 137424352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).