4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

C22H29ClN4O2 — CID 168963482

IUPAC4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCc1ccccc1N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C22H29ClN4O2/c1-16-5-2-3-7-20(16)26-10-8-18(9-11-26)27-22(28)21(23)19(14-25-27)24-13-17-6-4-12-29-15-17/h2-3,5,7,14,17-18,24H,4,6,8-13,15H2,1H3/t17-/m1/s1
InChIKeyYIMQZFSMTODBAF-QGZVFWFLSA-N
MW416.95 g/mol
LogP3.89
Rot. Bonds5

About 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963482) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963482
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCc1ccccc1N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C22H29ClN4O2/c1-16-5-2-3-7-20(16)26-10-8-18(9-11-26)27-22(28)21(23)19(14-25-27)24-13-17-6-4-12-29-15-17/h2-3,5,7,14,17-18,24H,4,6,8-13,15H2,1H3/t17-/m1/s1
InChIKeyYIMQZFSMTODBAF-QGZVFWFLSA-N
XLogP3.89
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964255
4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964102
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963684
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
CID 168964260
1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide
CID 168963638
4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964045

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963482) is 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is Cc1ccccc1N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is YIMQZFSMTODBAF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-16-5-2-3-7-20(16)26-10-8-18(9-11-26)27-22(28)21(23)19(14-25-27)24-13-17-6-4-12-29-15-17/h2-3,5,7,14,17-18,24H,4,6,8-13,15H2,1H3/t17-/m1/s1.
What are the key properties of 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 416.95 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).