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

C26H32N2O5 — CID 90483458

IUPAC[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
SMILESCC1CCCN(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O.C2H2O4/c1-19-6-5-15-26(18-19)23-13-16-25(17-14-23)24(27)22-11-9-21(10-12-22)20-7-3-2-4-8-20;3-1(4)2(5)6/h2-4,7-12,19,23H,5-6,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyGWYJZEZXRYWMOS-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.85
Rot. Bonds3

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

[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid (PubChem CID 90483458) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
PubChem CID90483458
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
SMILESCC1CCCN(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O.C2H2O4/c1-19-6-5-15-26(18-19)23-13-16-25(17-14-23)24(27)22-11-9-21(10-12-22)20-7-3-2-4-8-20;3-1(4)2(5)6/h2-4,7-12,19,23H,5-6,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyGWYJZEZXRYWMOS-UHFFFAOYSA-N
XLogP3.85
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2911932
oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 17369365
(3-chlorophenyl)-[4-[(3S)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 807187
1-[4-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 42347424
N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide
CID 123562114
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
[4-(3-methylpiperidine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 109048199
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 123921823
N-[(3-fluoro-2-pyridinyl)methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
CID 118182069
[4-(methylamino)piperidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119563632
N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652154
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid?
The IUPAC name of [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid (CID 90483458) is [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid?
The canonical SMILES for [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid is CC1CCCN(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid?
The InChIKey is GWYJZEZXRYWMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O.C2H2O4/c1-19-6-5-15-26(18-19)23-13-16-25(17-14-23)24(27)22-11-9-21(10-12-22)20-7-3-2-4-8-20;3-1(4)2(5)6/h2-4,7-12,19,23H,5-6,13-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid?
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid has a molecular weight of 452.55 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid is sourced from PubChem (CID 90483458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).