1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide

C23H32ClN3O3 — CID 112841790

IUPAC1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)C1CCN(CC(=O)N2CCCC3CCCCC32)CC1
InChIInChI=1S/C23H32ClN3O3/c24-18-7-8-21(28)19(14-18)25-23(30)17-9-12-26(13-10-17)15-22(29)27-11-3-5-16-4-1-2-6-20(16)27/h7-8,14,16-17,20,28H,1-6,9-13,15H2,(H,25,30)
InChIKeyPIXBDQIMXKYEAP-UHFFFAOYSA-N
MW433.98 g/mol
LogP3.88
Rot. Bonds4

About 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide (PubChem CID 112841790) has the molecular formula C23H32ClN3O3 and a molecular weight of 433.98 g/mol. Its IUPAC name is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
PubChem CID112841790
Molecular FormulaC23H32ClN3O3
Molecular Weight433.98 g/mol
Exact Mass433.21
IUPAC Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)C1CCN(CC(=O)N2CCCC3CCCCC32)CC1
InChIInChI=1S/C23H32ClN3O3/c24-18-7-8-21(28)19(14-18)25-23(30)17-9-12-26(13-10-17)15-22(29)27-11-3-5-16-4-1-2-6-20(16)27/h7-8,14,16-17,20,28H,1-6,9-13,15H2,(H,25,30)
InChIKeyPIXBDQIMXKYEAP-UHFFFAOYSA-N
XLogP3.88
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxamide
CID 111113313
N-(5-chloro-2-hydroxyphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 2953828
N-(5-chloro-2-hydroxyphenyl)-1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 52682709
N-(5-chloro-2-hydroxyphenyl)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 60511834
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443378
N-(5-chloro-2-hydroxyphenyl)-1-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 47056452
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286327
1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
CID 95787732
2-(4-aminopiperidin-1-yl)-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 79327730
N-(5-chloro-2-hydroxyphenyl)-1-[(2-nitrophenyl)methyl]piperidine-4-carboxamide
CID 60512001
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342348

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide (CID 112841790) is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide is O=C(Nc1cc(Cl)ccc1O)C1CCN(CC(=O)N2CCCC3CCCCC32)CC1.
What is the InChIKey of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The InChIKey is PIXBDQIMXKYEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O3/c24-18-7-8-21(28)19(14-18)25-23(30)17-9-12-26(13-10-17)15-22(29)27-11-3-5-16-4-1-2-6-20(16)27/h7-8,14,16-17,20,28H,1-6,9-13,15H2,(H,25,30).
What are the key properties of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide has a molecular weight of 433.98 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 112841790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).