(1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone

C21H26N4O2 — CID 42516663

IUPAC(1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CC[C@@H](C2CCN(Cc3cccnc3)CC2)C1
InChIInChI=1S/C21H26N4O2/c26-21(20-4-2-9-25(27)16-20)24-12-7-19(15-24)18-5-10-23(11-6-18)14-17-3-1-8-22-13-17/h1-4,8-9,13,16,18-19H,5-7,10-12,14-15H2/t19-/m1/s1
InChIKeyAWQHBKCYBCGTNM-LJQANCHMSA-N
MW366.46 g/mol
LogP2.09
Rot. Bonds4

About (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone

(1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone (PubChem CID 42516663) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone
PubChem CID42516663
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name(1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CC[C@@H](C2CCN(Cc3cccnc3)CC2)C1
InChIInChI=1S/C21H26N4O2/c26-21(20-4-2-9-25(27)16-20)24-12-7-19(15-24)18-5-10-23(11-6-18)14-17-3-1-8-22-13-17/h1-4,8-9,13,16,18-19H,5-7,10-12,14-15H2/t19-/m1/s1
InChIKeyAWQHBKCYBCGTNM-LJQANCHMSA-N
XLogP2.09
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.09
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'}

Analyze (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42195446
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 45234686
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 45180036
[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 119100273
2-(1-methylpyrrol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]ethanone
CID 45175882
ethyl 2-[[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl]amino]acetate
CID 26394539
3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 56891519
[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
CID 97440980
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403076
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906

Frequently Asked Questions

What is the IUPAC name of (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone (CID 42516663) is (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc[n+]([O-])c1)N1CC[C@@H](C2CCN(Cc3cccnc3)CC2)C1.
What is the InChIKey of (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone?
The InChIKey is AWQHBKCYBCGTNM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-21(20-4-2-9-25(27)16-20)24-12-7-19(15-24)18-5-10-23(11-6-18)14-17-3-1-8-22-13-17/h1-4,8-9,13,16,18-19H,5-7,10-12,14-15H2/t19-/m1/s1.
What are the key properties of (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone?
(1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone has a molecular weight of 366.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42516663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).