azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid

C26H39N3O5 — CID 90483690

IUPACazepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(C2CCN(Cc3ccccc3)CC2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C24H37N3O.C2H2O4/c28-24(26-14-6-1-2-7-15-26)22-11-8-16-27(20-22)23-12-17-25(18-13-23)19-21-9-4-3-5-10-21;3-1(4)2(5)6/h3-5,9-10,22-23H,1-2,6-8,11-20H2;(H,3,4)(H,5,6)
InChIKeyWCSWRKKEWZUPHQ-UHFFFAOYSA-N
MW473.61 g/mol
LogP2.92
Rot. Bonds4

About azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid

azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid (PubChem CID 90483690) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid.

Molecular Properties

Compound Nameazepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
PubChem CID90483690
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nameazepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(C2CCN(Cc3ccccc3)CC2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C24H37N3O.C2H2O4/c28-24(26-14-6-1-2-7-15-26)22-11-8-16-27(20-22)23-12-17-25(18-13-23)19-21-9-4-3-5-10-21;3-1(4)2(5)6/h3-5,9-10,22-23H,1-2,6-8,11-20H2;(H,3,4)(H,5,6)
InChIKeyWCSWRKKEWZUPHQ-UHFFFAOYSA-N
XLogP2.92
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 52.92
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

azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 56752149
[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-(1,4-oxazepan-4-yl)methanone
CID 56861468
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604
methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 4657219
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
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 95402096
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid?
The IUPAC name of azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid (CID 90483690) is azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid.
What is the SMILES notation for azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid?
The canonical SMILES for azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid is O=C(C1CCCN(C2CCN(Cc3ccccc3)CC2)C1)N1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid?
The InChIKey is WCSWRKKEWZUPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O.C2H2O4/c28-24(26-14-6-1-2-7-15-26)22-11-8-16-27(20-22)23-12-17-25(18-13-23)19-21-9-4-3-5-10-21;3-1(4)2(5)6/h3-5,9-10,22-23H,1-2,6-8,11-20H2;(H,3,4)(H,5,6).
What are the key properties of azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid?
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid has a molecular weight of 473.61 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid is sourced from PubChem (CID 90483690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).