(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid

C20H29N3O5 — CID 126468803

IUPAC(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid
SMILESCC1CCN(C(=O)C2CCN(Cc3cccnc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O.C2H2O4/c1-15-4-11-21(12-5-15)18(22)17-6-9-20(10-7-17)14-16-3-2-8-19-13-16;3-1(4)2(5)6/h2-3,8,13,15,17H,4-7,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyMBZDEAMIRQFQKP-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.71
Rot. Bonds3

About (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid

(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid (PubChem CID 126468803) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid
PubChem CID126468803
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid
SMILESCC1CCN(C(=O)C2CCN(Cc3cccnc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O.C2H2O4/c1-15-4-11-21(12-5-15)18(22)17-6-9-20(10-7-17)14-16-3-2-8-19-13-16;3-1(4)2(5)6/h2-3,8,13,15,17H,4-7,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyMBZDEAMIRQFQKP-UHFFFAOYSA-N
XLogP1.71
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
CID 155975853
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
CID 2912313
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 807342
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
(4-fluoropiperidin-1-yl)-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95563925
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanone;hydrochloride
CID 163328056
N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid
CID 44828326
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
[4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95455721
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid (CID 126468803) is (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid is CC1CCN(C(=O)C2CCN(Cc3cccnc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The InChIKey is MBZDEAMIRQFQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.C2H2O4/c1-15-4-11-21(12-5-15)18(22)17-6-9-20(10-7-17)14-16-3-2-8-19-13-16;3-1(4)2(5)6/h2-3,8,13,15,17H,4-7,9-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid has a molecular weight of 391.47 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 126468803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).