[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone

C24H22N2O3 — CID 45205195

IUPAC[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C24H22N2O3/c27-23(20-12-10-19(11-13-20)18-6-2-1-3-7-18)21-8-4-14-25(16-21)24(28)22-9-5-15-26(29)17-22/h1-3,5-7,9-13,15,17,21H,4,8,14,16H2
InChIKeyRLDHGUNSFNVQIM-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.72
Rot. Bonds4

About [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone

[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone (PubChem CID 45205195) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
PubChem CID45205195
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C24H22N2O3/c27-23(20-12-10-19(11-13-20)18-6-2-1-3-7-18)21-8-4-14-25(16-21)24(28)22-9-5-15-26(29)17-22/h1-3,5-7,9-13,15,17,21H,4,8,14,16H2
InChIKeyRLDHGUNSFNVQIM-UHFFFAOYSA-N
XLogP3.72
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 42147812
(3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone
CID 42241584
(4-phenylphenyl)-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 42356484
(4-phenylphenyl)-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]methanone
CID 42306915
1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one
CID 25485299
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
3-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 45233480
[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 42454203
(3R)-N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
CID 25383194
(3S)-N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
CID 25383197
N-[4-(1-benzoylpiperidine-3-carbonyl)phenyl]methanesulfonamide
CID 19801797
[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45209504

Frequently Asked Questions

What is the IUPAC name of [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone (CID 45205195) is [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)c2ccc[n+]([O-])c2)C1.
What is the InChIKey of [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone?
The InChIKey is RLDHGUNSFNVQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c27-23(20-12-10-19(11-13-20)18-6-2-1-3-7-18)21-8-4-14-25(16-21)24(28)22-9-5-15-26(29)17-22/h1-3,5-7,9-13,15,17,21H,4,8,14,16H2.
What are the key properties of [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone?
[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone has a molecular weight of 386.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 45205195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).