ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate

C20H25NO3 — CID 86597288

IUPACethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESCCOC(=O)N1CCCC2C1CCCC2(O)C#Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-2-24-19(22)21-15-7-10-17-18(21)11-6-13-20(17,23)14-12-16-8-4-3-5-9-16/h3-5,8-9,17-18,23H,2,6-7,10-11,13,15H2,1H3
InChIKeyWIPRRMYYUMAMPJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.19
Rot. Bonds1

About ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate

ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 86597288) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
PubChem CID86597288
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESCCOC(=O)N1CCCC2C1CCCC2(O)C#Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-2-24-19(22)21-15-7-10-17-18(21)11-6-13-20(17,23)14-12-16-8-4-3-5-9-16/h3-5,8-9,17-18,23H,2,6-7,10-11,13,15H2,1H3
InChIKeyWIPRRMYYUMAMPJ-UHFFFAOYSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 25258982
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 72546514
4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid
CID 141179942
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
CID 141161058
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
CID 79490156
2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 101451441
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
ethyl 2-pyrrolidin-2-ylpyrrolidine-1-carboxylate
CID 62273377
2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
CID 70288845

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate (CID 86597288) is ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate is CCOC(=O)N1CCCC2C1CCCC2(O)C#Cc1ccccc1.
What is the InChIKey of ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate?
The InChIKey is WIPRRMYYUMAMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-24-19(22)21-15-7-10-17-18(21)11-6-13-20(17,23)14-12-16-8-4-3-5-9-16/h3-5,8-9,17-18,23H,2,6-7,10-11,13,15H2,1H3.
What are the key properties of ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate?
ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 86597288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).