1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

C25H27ClN4O2 — CID 53071198

IUPAC1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCCC(C(=O)Nc4c(C)cccc4C)C3)ccc2=O)cc1Cl
InChIInChI=1S/C25H27ClN4O2/c1-16-9-10-20(14-21(16)26)30-23(31)12-11-22(28-30)29-13-5-8-19(15-29)25(32)27-24-17(2)6-4-7-18(24)3/h4,6-7,9-12,14,19H,5,8,13,15H2,1-3H3,(H,27,32)
InChIKeyPUOOVNLFYHHTJB-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.67
Rot. Bonds4

About 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 53071198) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
PubChem CID53071198
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCCC(C(=O)Nc4c(C)cccc4C)C3)ccc2=O)cc1Cl
InChIInChI=1S/C25H27ClN4O2/c1-16-9-10-20(14-21(16)26)30-23(31)12-11-22(28-30)29-13-5-8-19(15-29)25(32)27-24-17(2)6-4-7-18(24)3/h4,6-7,9-12,14,19H,5,8,13,15H2,1-3H3,(H,27,32)
InChIKeyPUOOVNLFYHHTJB-UHFFFAOYSA-N
XLogP4.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 53070705
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 95069562
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 53071193
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 53071196
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95069668
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53071190
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 53071195
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069478
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53071219
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 95069718
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071206

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (CID 53071198) is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is Cc1ccc(-n2nc(N3CCCC(C(=O)Nc4c(C)cccc4C)C3)ccc2=O)cc1Cl.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is PUOOVNLFYHHTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-16-9-10-20(14-21(16)26)30-23(31)12-11-22(28-30)29-13-5-8-19(15-29)25(32)27-24-17(2)6-4-7-18(24)3/h4,6-7,9-12,14,19H,5,8,13,15H2,1-3H3,(H,27,32).
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 53071198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).