4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C22H29BrN2O2 — CID 156590545

IUPAC4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCC(Cc3ccccc3)CC2)C2CC(Br)CCC2N1
InChIInChI=1S/C22H29BrN2O2/c23-17-6-7-20-18(13-17)19(14-21(26)24-20)22(27)25-10-8-16(9-11-25)12-15-4-2-1-3-5-15/h1-5,16-20H,6-14H2,(H,24,26)
InChIKeyWRPMTRRKONKJOY-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.54
Rot. Bonds3

About 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 156590545) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID156590545
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCC(Cc3ccccc3)CC2)C2CC(Br)CCC2N1
InChIInChI=1S/C22H29BrN2O2/c23-17-6-7-20-18(13-17)19(14-21(26)24-20)22(27)25-10-8-16(9-11-25)12-15-4-2-1-3-5-15/h1-5,16-20H,6-14H2,(H,24,26)
InChIKeyWRPMTRRKONKJOY-UHFFFAOYSA-N
XLogP3.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Related Compounds

cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide
CID 162277874
3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379093
4-(4-benzylpiperidine-1-carbonyl)-1-phenylimidazolidin-2-one
CID 134795753
2-(4-benzylpiperidine-1-carbonyl)-N-cycloheptylcyclopropane-1-carboxamide
CID 109139698
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
2-(4-benzylpiperidine-1-carbonyl)-N-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 109140259
(4-benzylpiperidin-1-yl)-(thiolan-3-yl)methanone
CID 110855778
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 156590545) is 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1CC(C(=O)N2CCC(Cc3ccccc3)CC2)C2CC(Br)CCC2N1.
What is the InChIKey of 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is WRPMTRRKONKJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c23-17-6-7-20-18(13-17)19(14-21(26)24-20)22(27)25-10-8-16(9-11-25)12-15-4-2-1-3-5-15/h1-5,16-20H,6-14H2,(H,24,26).
What are the key properties of 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 433.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 156590545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).