4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

C23H31ClN4O2 — CID 168963336

IUPAC4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCc1cccc(C)c1N1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H31ClN4O2/c1-16-5-3-6-17(2)22(16)27-10-8-19(9-11-27)28-23(29)21(24)20(14-26-28)25-13-18-7-4-12-30-15-18/h3,5-6,14,18-19,25H,4,7-13,15H2,1-2H3/t18-/m0/s1
InChIKeyKVDFTHOANNYGDF-SFHVURJKSA-N
MW430.98 g/mol
LogP4.19
Rot. Bonds5

About 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963336) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963336
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCc1cccc(C)c1N1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H31ClN4O2/c1-16-5-3-6-17(2)22(16)27-10-8-19(9-11-27)28-23(29)21(24)20(14-26-28)25-13-18-7-4-12-30-15-18/h3,5-6,14,18-19,25H,4,7-13,15H2,1-2H3/t18-/m0/s1
InChIKeyKVDFTHOANNYGDF-SFHVURJKSA-N
XLogP4.19
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10239861, Example 47
CID 121476441
7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
CID 146448286
4-Chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 155089692
2-[4-[2-(3-Aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168962887
4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168962897
4-chloro-2-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168962905
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168962925
4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168962952
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
CID 168962983
4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963001
4-Chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963053
4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963078

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963336) is 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is Cc1cccc(C)c1N1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is KVDFTHOANNYGDF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-16-5-3-6-17(2)22(16)27-10-8-19(9-11-27)28-23(29)21(24)20(14-26-28)25-13-18-7-4-12-30-15-18/h3,5-6,14,18-19,25H,4,7-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 430.98 g/mol, XLogP of 4.19, 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-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).