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

C29H36N2O6 — CID 71080928

IUPAC3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCC1OC(c2ccccc2)=NC1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H36N2O6/c1-19-24(30-27(36-19)21-8-6-5-7-9-21)15-17-35-25-12-10-20(11-13-26(32)33)23-18-31(16-14-22(23)25)28(34)37-29(2,3)4/h5-10,12,19,24H,11,13-18H2,1-4H3,(H,32,33)
InChIKeyXQEDXJHXXOJEDD-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.00
Rot. Bonds8

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

3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 71080928) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID71080928
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCC1OC(c2ccccc2)=NC1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H36N2O6/c1-19-24(30-27(36-19)21-8-6-5-7-9-21)15-17-35-25-12-10-20(11-13-26(32)33)23-18-31(16-14-22(23)25)28(34)37-29(2,3)4/h5-10,12,19,24H,11,13-18H2,1-4H3,(H,32,33)
InChIKeyXQEDXJHXXOJEDD-UHFFFAOYSA-N
XLogP5.00
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 11204036
3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 59785956
2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 140721835
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968
3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 11455478
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154641170
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 71080928) is 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CC1OC(c2ccccc2)=NC1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is XQEDXJHXXOJEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-19-24(30-27(36-19)21-8-6-5-7-9-21)15-17-35-25-12-10-20(11-13-26(32)33)23-18-31(16-14-22(23)25)28(34)37-29(2,3)4/h5-10,12,19,24H,11,13-18H2,1-4H3,(H,32,33).
What are the key properties of 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 508.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 71080928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).