3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

C31H38N2O6 — CID 59786026

IUPAC3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCCCCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIInChI=1S/C31H38N2O6/c1-3-4-5-9-19-38-31(36)33-18-16-25-26(21-33)23(13-15-29(34)35)12-14-28(25)37-20-17-27-22(2)39-30(32-27)24-10-7-6-8-11-24/h6-8,10-12,14H,3-5,9,13,15-21H2,1-2H3,(H,34,35)
InChIKeyMALGHAZWPPPZLI-UHFFFAOYSA-N
MW534.65 g/mol
LogP6.36
Rot. Bonds13

About 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 59786026) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID59786026
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCCCCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIInChI=1S/C31H38N2O6/c1-3-4-5-9-19-38-31(36)33-18-16-25-26(21-33)23(13-15-29(34)35)12-14-28(25)37-20-17-27-22(2)39-30(32-27)24-10-7-6-8-11-24/h6-8,10-12,14H,3-5,9,13,15-21H2,1-2H3,(H,34,35)
InChIKeyMALGHAZWPPPZLI-UHFFFAOYSA-N
XLogP6.36
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The IUPAC name of 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 59786026) is 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.
What is the SMILES notation for 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The canonical SMILES for 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CCCCCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1.
What is the InChIKey of 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is MALGHAZWPPPZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-3-4-5-9-19-38-31(36)33-18-16-25-26(21-33)23(13-15-29(34)35)12-14-28(25)37-20-17-27-22(2)39-30(32-27)24-10-7-6-8-11-24/h6-8,10-12,14H,3-5,9,13,15-21H2,1-2H3,(H,34,35).
What are the key properties of 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 534.65 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 59786026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).