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

C26H30N2O3 — CID 137424331

IUPAC3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid
SMILESCC(CC(=O)O)CN1Cc2ccc(C#Cc3ccc(OC(C)C)nc3)cc2C2(CC2)C1
InChIInChI=1S/C26H30N2O3/c1-18(2)31-24-9-7-21(14-27-24)5-4-20-6-8-22-16-28(15-19(3)12-25(29)30)17-26(10-11-26)23(22)13-20/h6-9,13-14,18-19H,10-12,15-17H2,1-3H3,(H,29,30)
InChIKeyOTNXFXYGCHCEHE-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.23
Rot. Bonds6

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

3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid (PubChem CID 137424331) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid
PubChem CID137424331
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid
SMILESCC(CC(=O)O)CN1Cc2ccc(C#Cc3ccc(OC(C)C)nc3)cc2C2(CC2)C1
InChIInChI=1S/C26H30N2O3/c1-18(2)31-24-9-7-21(14-27-24)5-4-20-6-8-22-16-28(15-19(3)12-25(29)30)17-26(10-11-26)23(22)13-20/h6-9,13-14,18-19H,10-12,15-17H2,1-3H3,(H,29,30)
InChIKeyOTNXFXYGCHCEHE-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid (CID 137424331) is 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid is CC(CC(=O)O)CN1Cc2ccc(C#Cc3ccc(OC(C)C)nc3)cc2C2(CC2)C1.
What is the InChIKey of 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid?
The InChIKey is OTNXFXYGCHCEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-18(2)31-24-9-7-21(14-27-24)5-4-20-6-8-22-16-28(15-19(3)12-25(29)30)17-26(10-11-26)23(22)13-20/h6-9,13-14,18-19H,10-12,15-17H2,1-3H3,(H,29,30).
What are the key properties of 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid?
3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid has a molecular weight of 418.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]butanoic acid is sourced from PubChem (CID 137424331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).