methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate

C20H25NO3 — CID 72546514

IUPACmethyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESCOC(=O)N1CCC(O)(C#Cc2cccc(C)c2)C2CCCCC21
InChIInChI=1S/C20H25NO3/c1-15-6-5-7-16(14-15)10-11-20(23)12-13-21(19(22)24-2)18-9-4-3-8-17(18)20/h5-7,14,17-18,23H,3-4,8-9,12-13H2,1-2H3
InChIKeyKHTQLWFDNBGZGX-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.11
Rot. Bonds

About methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate

methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 72546514) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
PubChem CID72546514
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESCOC(=O)N1CCC(O)(C#Cc2cccc(C)c2)C2CCCCC21
InChIInChI=1S/C20H25NO3/c1-15-6-5-7-16(14-15)10-11-20(23)12-13-21(19(22)24-2)18-9-4-3-8-17(18)20/h5-7,14,17-18,23H,3-4,8-9,12-13H2,1-2H3
InChIKeyKHTQLWFDNBGZGX-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-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 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 86597288
methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 72546275
methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 72546751
(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
CID 67123077
4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
CID 86597286
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 142673580
[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone
CID 71465975
ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
CID 130261652
4-[2-(4-fluorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid
CID 141179942

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate (CID 72546514) is methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate is COC(=O)N1CCC(O)(C#Cc2cccc(C)c2)C2CCCCC21.
What is the InChIKey of methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The InChIKey is KHTQLWFDNBGZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-15-6-5-7-16(14-15)10-11-20(23)12-13-21(19(22)24-2)18-9-4-3-8-17(18)20/h5-7,14,17-18,23H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 72546514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).