N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide

C21H28N4O3 — CID 55949640

IUPACN-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1
InChIInChI=1S/C21H28N4O3/c1-3-4-11-23(2)21(28)16-9-12-24(13-10-16)20(27)15-25-18-8-6-5-7-17(18)19(26)14-22-25/h5-8,14,16H,3-4,9-13,15H2,1-2H3
InChIKeyHYNXQVUVRHBMFE-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.89
Rot. Bonds6

About N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide

N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide (PubChem CID 55949640) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide
PubChem CID55949640
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1
InChIInChI=1S/C21H28N4O3/c1-3-4-11-23(2)21(28)16-9-12-24(13-10-16)20(27)15-25-18-8-6-5-7-17(18)19(26)14-22-25/h5-8,14,16H,3-4,9-13,15H2,1-2H3
InChIKeyHYNXQVUVRHBMFE-UHFFFAOYSA-N
XLogP1.89
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide (CID 55949640) is N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1.
What is the InChIKey of N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is HYNXQVUVRHBMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-4-11-23(2)21(28)16-9-12-24(13-10-16)20(27)15-25-18-8-6-5-7-17(18)19(26)14-22-25/h5-8,14,16H,3-4,9-13,15H2,1-2H3.
What are the key properties of N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide?
N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 55949640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).