N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide

C29H30ClN3O4 — CID 3906182

IUPACN-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1
InChIInChI=1S/C29H30ClN3O4/c1-2-31(19-21-9-5-3-6-10-21)28(36)23-15-17-32(18-16-23)29(37)26(27(35)22-11-7-4-8-12-22)33-20-24(30)13-14-25(33)34/h3-14,20,23,26H,2,15-19H2,1H3
InChIKeyJMGQYNURRFAGAE-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.21
Rot. Bonds8

About N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide

N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide (PubChem CID 3906182) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide
PubChem CID3906182
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC NameN-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1
InChIInChI=1S/C29H30ClN3O4/c1-2-31(19-21-9-5-3-6-10-21)28(36)23-15-17-32(18-16-23)29(37)26(27(35)22-11-7-4-8-12-22)33-20-24(30)13-14-25(33)34/h3-14,20,23,26H,2,15-19H2,1H3
InChIKeyJMGQYNURRFAGAE-UHFFFAOYSA-N
XLogP4.21
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide (CID 3906182) is N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide is CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1.
What is the InChIKey of N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide?
The InChIKey is JMGQYNURRFAGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-2-31(19-21-9-5-3-6-10-21)28(36)23-15-17-32(18-16-23)29(37)26(27(35)22-11-7-4-8-12-22)33-20-24(30)13-14-25(33)34/h3-14,20,23,26H,2,15-19H2,1H3.
What are the key properties of N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide?
N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 3906182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).