4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile

C33H39N5O2 — CID 3008905

IUPAC4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccc(C#N)cc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C33H39N5O2/c1-25-13-20-38(40)26(2)31(25)32(39)35-21-16-33(3,17-22-35)36-18-14-30(15-19-36)37(29-7-5-4-6-8-29)24-28-11-9-27(23-34)10-12-28/h4-13,20,30H,14-19,21-22,24H2,1-3H3
InChIKeyAOWLRXYVDVTOJD-UHFFFAOYSA-N
MW537.71 g/mol
LogP4.97
Rot. Bonds6

About 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile

4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile (PubChem CID 3008905) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile
PubChem CID3008905
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccc(C#N)cc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C33H39N5O2/c1-25-13-20-38(40)26(2)31(25)32(39)35-21-16-33(3,17-22-35)36-18-14-30(15-19-36)37(29-7-5-4-6-8-29)24-28-11-9-27(23-34)10-12-28/h4-13,20,30H,14-19,21-22,24H2,1-3H3
InChIKeyAOWLRXYVDVTOJD-UHFFFAOYSA-N
XLogP4.97
TPSA77.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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
(2,4-Dimethylpyridin-3-yl)(4-methyl-4-(4-(phenyl(pyridin-3-yl)amino)piperidin-1-yl)piperidin-1-yl)methanone
CID 10413034
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 46853801
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-fluorobenzyl)-3,3-dimethylpiperazine-1-carbonyl)picolinamide
CID 66710341
(2,4-Dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone
CID 503637
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-(N-benzylanilino)-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)methanone
CID 3008902
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-2-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 44447735
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-pivaloylpiperazine-1-carbonyl)picolinamide
CID 56651004
6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 57394058

Frequently Asked Questions

What is the IUPAC name of 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile?
The IUPAC name of 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile (CID 3008905) is 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile?
The canonical SMILES for 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile is Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccc(C#N)cc3)c3ccccc3)CC2)CC1.
What is the InChIKey of 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile?
The InChIKey is AOWLRXYVDVTOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-25-13-20-38(40)26(2)31(25)32(39)35-21-16-33(3,17-22-35)36-18-14-30(15-19-36)37(29-7-5-4-6-8-29)24-28-11-9-27(23-34)10-12-28/h4-13,20,30H,14-19,21-22,24H2,1-3H3.
What are the key properties of 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile?
4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile has a molecular weight of 537.71 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile is sourced from PubChem (CID 3008905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).