(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide

C20H26ClN5O2 — CID 95069692

IUPAC(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C20H26ClN5O2/c1-24(2)12-10-22-20(28)15-5-4-11-25(14-15)18-8-9-19(27)26(23-18)17-7-3-6-16(21)13-17/h3,6-9,13,15H,4-5,10-12,14H2,1-2H3,(H,22,28)/t15-/m0/s1
InChIKeyQNTLPJAMUWYLHL-HNNXBMFYSA-N
MW403.91 g/mol
LogP1.78
Rot. Bonds6

About (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide

(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide (PubChem CID 95069692) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
PubChem CID95069692
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C20H26ClN5O2/c1-24(2)12-10-22-20(28)15-5-4-11-25(14-15)18-8-9-19(27)26(23-18)17-7-3-6-16(21)13-17/h3,6-9,13,15H,4-5,10-12,14H2,1-2H3,(H,22,28)/t15-/m0/s1
InChIKeyQNTLPJAMUWYLHL-HNNXBMFYSA-N
XLogP1.78
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069769
(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069770
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071266
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069703
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 95069718
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069781
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53071219
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95069668
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95069446
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
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 (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide (CID 95069692) is (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide is CN(C)CCNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1.
What is the InChIKey of (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The InChIKey is QNTLPJAMUWYLHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-24(2)12-10-22-20(28)15-5-4-11-25(14-15)18-8-9-19(27)26(23-18)17-7-3-6-16(21)13-17/h3,6-9,13,15H,4-5,10-12,14H2,1-2H3,(H,22,28)/t15-/m0/s1.
What are the key properties of (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95069692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).