(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide

C25H33ClN4O2 — CID 95069562

IUPAC(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCC[C@@H](C(=O)NC4CCCCCCC4)C3)ccc2=O)cc1Cl
InChIInChI=1S/C25H33ClN4O2/c1-18-11-12-21(16-22(18)26)30-24(31)14-13-23(28-30)29-15-7-8-19(17-29)25(32)27-20-9-5-3-2-4-6-10-20/h11-14,16,19-20H,2-10,15,17H2,1H3,(H,27,32)/t19-/m1/s1
InChIKeySVWGMPDLGHDEOR-LJQANCHMSA-N
MW457.02 g/mol
LogP4.64
Rot. Bonds4

About (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide

(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide (PubChem CID 95069562) has the molecular formula C25H33ClN4O2 and a molecular weight of 457.02 g/mol. Its IUPAC name is (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
PubChem CID95069562
Molecular FormulaC25H33ClN4O2
Molecular Weight457.02 g/mol
Exact Mass456.23
IUPAC Name(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCC[C@@H](C(=O)NC4CCCCCCC4)C3)ccc2=O)cc1Cl
InChIInChI=1S/C25H33ClN4O2/c1-18-11-12-21(16-22(18)26)30-24(31)14-13-23(28-30)29-15-7-8-19(17-29)25(32)27-20-9-5-3-2-4-6-10-20/h11-14,16,19-20H,2-10,15,17H2,1H3,(H,27,32)/t19-/m1/s1
InChIKeySVWGMPDLGHDEOR-LJQANCHMSA-N
XLogP4.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.64
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-cyclooctylpiperidine-3-carboxamide
CID 53071193
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 53070721
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-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53071219
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071206
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53071190
(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-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 53071196
N-cyclopentyl-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071132
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 53071195
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide (CID 95069562) is (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide is Cc1ccc(-n2nc(N3CCC[C@@H](C(=O)NC4CCCCCCC4)C3)ccc2=O)cc1Cl.
What is the InChIKey of (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide?
The InChIKey is SVWGMPDLGHDEOR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33ClN4O2/c1-18-11-12-21(16-22(18)26)30-24(31)14-13-23(28-30)29-15-7-8-19(17-29)25(32)27-20-9-5-3-2-4-6-10-20/h11-14,16,19-20H,2-10,15,17H2,1H3,(H,27,32)/t19-/m1/s1.
What are the key properties of (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide?
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide has a molecular weight of 457.02 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide is sourced from PubChem (CID 95069562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).