1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione

C26H31N3O4 — CID 3437654

IUPAC1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
SMILESCC1CCCN(C(=O)C2CCN(C(=O)C(C(=O)c3ccccc3)n3ccccc3=O)CC2)C1
InChIInChI=1S/C26H31N3O4/c1-19-8-7-14-28(18-19)25(32)21-12-16-27(17-13-21)26(33)23(29-15-6-5-11-22(29)30)24(31)20-9-3-2-4-10-20/h2-6,9-11,15,19,21,23H,7-8,12-14,16-18H2,1H3
InChIKeyJNFFTYLSTPGTIP-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.77
Rot. Bonds5

About 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione

1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione (PubChem CID 3437654) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
PubChem CID3437654
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
SMILESCC1CCCN(C(=O)C2CCN(C(=O)C(C(=O)c3ccccc3)n3ccccc3=O)CC2)C1
InChIInChI=1S/C26H31N3O4/c1-19-8-7-14-28(18-19)25(32)21-12-16-27(17-13-21)26(33)23(29-15-6-5-11-22(29)30)24(31)20-9-3-2-4-10-20/h2-6,9-11,15,19,21,23H,7-8,12-14,16-18H2,1H3
InChIKeyJNFFTYLSTPGTIP-UHFFFAOYSA-N
XLogP2.77
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione with MolForge

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Related Compounds

(2R)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
CID 41165207
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
CID 4204004
1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione
CID 51361843
1-[3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3979678
1-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)-3-piperidin-1-ylpropane-1,3-dione
CID 3160489
2-(5-chloro-2-oxo-1-pyridinyl)-1-phenyl-3-piperidin-1-ylpropane-1,3-dione
CID 3519572
2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione
CID 3631498
N-cyclopentyl-1-[3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]piperidine-4-carboxamide
CID 3523746
(3-methylpiperidin-1-yl)-[1-(4-methylsulfinylbenzoyl)piperidin-4-yl]methanone
CID 86985291
2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477810
(4S)-4-[(3R)-3-methylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 92719146
(3S)-3-methyl-1-(1-phenylethenyl)piperidine
CID 143536748

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione (CID 3437654) is 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione is CC1CCCN(C(=O)C2CCN(C(=O)C(C(=O)c3ccccc3)n3ccccc3=O)CC2)C1.
What is the InChIKey of 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione?
The InChIKey is JNFFTYLSTPGTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-19-8-7-14-28(18-19)25(32)21-12-16-27(17-13-21)26(33)23(29-15-6-5-11-22(29)30)24(31)20-9-3-2-4-10-20/h2-6,9-11,15,19,21,23H,7-8,12-14,16-18H2,1H3.
What are the key properties of 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione?
1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione has a molecular weight of 449.55 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 3437654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).