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

C30H37N5O2 — CID 10278617

IUPAC(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIInChI=1S/C30H37N5O2/c1-23-11-19-34(37)24(2)28(23)29(36)32-20-14-30(3,15-21-32)33-17-12-26(13-18-33)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16,19,22,26H,12-15,17-18,20-21H2,1-3H3
InChIKeyDDVVRHNNOPQPGB-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.63
Rot. Bonds5

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

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10278617) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID10278617
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIInChI=1S/C30H37N5O2/c1-23-11-19-34(37)24(2)28(23)29(36)32-20-14-30(3,15-21-32)33-17-12-26(13-18-33)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16,19,22,26H,12-15,17-18,20-21H2,1-3H3
InChIKeyDDVVRHNNOPQPGB-UHFFFAOYSA-N
XLogP4.63
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 10278617) is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1.
What is the InChIKey of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is DDVVRHNNOPQPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-23-11-19-34(37)24(2)28(23)29(36)32-20-14-30(3,15-21-32)33-17-12-26(13-18-33)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16,19,22,26H,12-15,17-18,20-21H2,1-3H3.
What are the key properties of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 499.66 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10278617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).