(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone

C19H29N3O2 — CID 503637

IUPAC(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1
InChIInChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3
InChIKeyKRBMMTDOLHPSPA-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.42
Rot. Bonds2

About (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 503637) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID503637
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1
InChIInChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3
InChIKeyKRBMMTDOLHPSPA-UHFFFAOYSA-N
XLogP2.42
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.42
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

Ancriviroc
CID 9574343
Nibr-1282
CID 10278617
(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 464036
Sch 350634
CID 511332
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-3-pyridyl)methanone
CID 9575320
(2,4-Dimethylpyridin-3-yl)(4-methyl-4-(4-(phenyl(pyridin-3-yl)amino)piperidin-1-yl)piperidin-1-yl)methanone
CID 10413034
(4-Isopropyl-piperazin-1-yl)-(6-piperidin-1-ylmethyl-pyridin-3-yl)-methanone
CID 11522780
(4-Isopropyl-piperazin-1-yl)-(5-piperidin-1-ylmethyl-pyridin-2-yl)-methanone
CID 25126154
N,N-Dipropylnicotinamide
CID 139084
Coramine N-oxide
CID 88385
3-[(N-[1-[1-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-carbonyl)-4-methyl-4-piperidyl]-4-piperidyl]anilino)methyl]benzonitrile
CID 3008904
[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-3-pyridyl)methanone
CID 9574357

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone (CID 503637) is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1.
What is the InChIKey of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is KRBMMTDOLHPSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3.
What are the key properties of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone?
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 331.46 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 503637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).