5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide

C22H32N2O3 — CID 66794498

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide
SMILESO=C(CCCC(=O)N1CCCC2CCCCC21)NCCc1ccc(O)cc1
InChIInChI=1S/C22H32N2O3/c25-19-12-10-17(11-13-19)14-15-23-21(26)8-3-9-22(27)24-16-4-6-18-5-1-2-7-20(18)24/h10-13,18,20,25H,1-9,14-16H2,(H,23,26)
InChIKeyZNELVUNWSKLNCS-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.40
Rot. Bonds7

About 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide (PubChem CID 66794498) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide
PubChem CID66794498
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide
SMILESO=C(CCCC(=O)N1CCCC2CCCCC21)NCCc1ccc(O)cc1
InChIInChI=1S/C22H32N2O3/c25-19-12-10-17(11-13-19)14-15-23-21(26)8-3-9-22(27)24-16-4-6-18-5-1-2-7-20(18)24/h10-13,18,20,25H,1-9,14-16H2,(H,23,26)
InChIKeyZNELVUNWSKLNCS-UHFFFAOYSA-N
XLogP3.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-phenylprop-2-enamide
CID 66795077
(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid
CID 140621586
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1-(2-cyclopropylpyrrolidin-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 136523441
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide
CID 170722986
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 21446637
N-[2-(4-methylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 86962871
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide (CID 66794498) is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide is O=C(CCCC(=O)N1CCCC2CCCCC21)NCCc1ccc(O)cc1.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide?
The InChIKey is ZNELVUNWSKLNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c25-19-12-10-17(11-13-19)14-15-23-21(26)8-3-9-22(27)24-16-4-6-18-5-1-2-7-20(18)24/h10-13,18,20,25H,1-9,14-16H2,(H,23,26).
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide?
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide has a molecular weight of 372.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide is sourced from PubChem (CID 66794498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).