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

C24H22N2O4 — CID 42147812

IUPAC[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C24H22N2O4/c27-23(18-10-12-22(13-11-18)30-21-8-2-1-3-9-21)19-6-4-14-25(16-19)24(28)20-7-5-15-26(29)17-20/h1-3,5,7-13,15,17,19H,4,6,14,16H2/t19-/m0/s1
InChIKeyRSUYJWRZMZUAIB-IBGZPJMESA-N
MW402.45 g/mol
LogP3.85
Rot. Bonds5

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

[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone (PubChem CID 42147812) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
PubChem CID42147812
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C24H22N2O4/c27-23(18-10-12-22(13-11-18)30-21-8-2-1-3-9-21)19-6-4-14-25(16-19)24(28)20-7-5-15-26(29)17-20/h1-3,5,7-13,15,17,19H,4,6,14,16H2/t19-/m0/s1
InChIKeyRSUYJWRZMZUAIB-IBGZPJMESA-N
XLogP3.85
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45205195
(4-phenoxyphenyl)-[1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 45178915
(4-phenoxyphenyl)-[1-(pyridine-3-carbonyl)piperidin-3-yl]methanone
CID 45205792
(3-fluoro-4-phenylphenyl)-[(3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]methanone
CID 42241584
1-(4-phenoxybenzoyl)piperidine-3-carboxamide
CID 18159127
2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
CID 42306399
5,6-dimethyl-3-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 25455356
5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 95728552
(3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone
CID 42151891
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
[(3R)-3-hydroxypiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 51458046
[1-(imidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 45243380

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone (CID 42147812) is [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone is O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1.
What is the InChIKey of [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is RSUYJWRZMZUAIB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N2O4/c27-23(18-10-12-22(13-11-18)30-21-8-2-1-3-9-21)19-6-4-14-25(16-19)24(28)20-7-5-15-26(29)17-20/h1-3,5,7-13,15,17,19H,4,6,14,16H2/t19-/m0/s1.
What are the key properties of [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone?
[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 402.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 42147812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).