(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C30H36N4O2 — CID 3008936

IUPAC(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C30H36N4O2/c1-23-13-22-33(36)24(2)29(23)30(35)32-20-14-25(15-21-32)31-18-16-28(17-19-31)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-13,22,25,28H,14-21H2,1-2H3
InChIKeyFBZSHCHGNUZBDT-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.84
Rot. Bonds5

About (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008936) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008936
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C30H36N4O2/c1-23-13-22-33(36)24(2)29(23)30(35)32-20-14-25(15-21-32)31-18-16-28(17-19-31)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-13,22,25,28H,14-21H2,1-2H3
InChIKeyFBZSHCHGNUZBDT-UHFFFAOYSA-N
XLogP4.84
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 3008936) is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is FBZSHCHGNUZBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-23-13-22-33(36)24(2)29(23)30(35)32-20-14-25(15-21-32)31-18-16-28(17-19-31)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-13,22,25,28H,14-21H2,1-2H3.
What are the key properties of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 484.64 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).