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

C19H29N3O4 — CID 2912313

IUPACoxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
SMILESO=C(O)C(=O)O.c1cncc(CN2CCC(N3CCCCCC3)CC2)c1
InChIInChI=1S/C17H27N3.C2H2O4/c1-2-4-11-20(10-3-1)17-7-12-19(13-8-17)15-16-6-5-9-18-14-16;3-1(4)2(5)6/h5-6,9,14,17H,1-4,7-8,10-13,15H2;(H,3,4)(H,5,6)
InChIKeyUFBGKWZFFSXJBY-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.08
Rot. Bonds3

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

oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane (PubChem CID 2912313) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
PubChem CID2912313
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nameoxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
SMILESO=C(O)C(=O)O.c1cncc(CN2CCC(N3CCCCCC3)CC2)c1
InChIInChI=1S/C17H27N3.C2H2O4/c1-2-4-11-20(10-3-1)17-7-12-19(13-8-17)15-16-6-5-9-18-14-16;3-1(4)2(5)6/h5-6,9,14,17H,1-4,7-8,10-13,15H2;(H,3,4)(H,5,6)
InChIKeyUFBGKWZFFSXJBY-UHFFFAOYSA-N
XLogP2.08
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
piperazin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56874648
(3S)-N-(cyclohexylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96572438
(3R)-N-(2-pyridin-3-ylethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96573997
[4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95455721
N-methyl-N-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70776101
N-ethyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56864333
(3S)-N-ethyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95463543
(2,2-dimethylpyrrolidin-1-yl)-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70729622
(3S)-N-(cyclopropylmethyl)-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96571064

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane?
The IUPAC name of oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane (CID 2912313) is oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane.
What is the SMILES notation for oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane?
The canonical SMILES for oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane is O=C(O)C(=O)O.c1cncc(CN2CCC(N3CCCCCC3)CC2)c1.
What is the InChIKey of oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane?
The InChIKey is UFBGKWZFFSXJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.C2H2O4/c1-2-4-11-20(10-3-1)17-7-12-19(13-8-17)15-16-6-5-9-18-14-16;3-1(4)2(5)6/h5-6,9,14,17H,1-4,7-8,10-13,15H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane?
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane has a molecular weight of 363.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane is sourced from PubChem (CID 2912313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).