4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C21H26ClN3O3 — CID 168963340

IUPAC4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESC[C@@H]1CC[C@H](c2ccc(-n3ncc(NCC4CCCOC4)c(Cl)c3=O)cc2)O1
InChIInChI=1S/C21H26ClN3O3/c1-14-4-9-19(28-14)16-5-7-17(8-6-16)25-21(26)20(22)18(12-24-25)23-11-15-3-2-10-27-13-15/h5-8,12,14-15,19,23H,2-4,9-11,13H2,1H3/t14-,15?,19-/m1/s1
InChIKeyRTPSDXBRZDCYFU-NQUBZZJWSA-N
MW403.91 g/mol
LogP3.96
Rot. Bonds5

About 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168963340) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168963340
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESC[C@@H]1CC[C@H](c2ccc(-n3ncc(NCC4CCCOC4)c(Cl)c3=O)cc2)O1
InChIInChI=1S/C21H26ClN3O3/c1-14-4-9-19(28-14)16-5-7-17(8-6-16)25-21(26)20(22)18(12-24-25)23-11-15-3-2-10-27-13-15/h5-8,12,14-15,19,23H,2-4,9-11,13H2,1H3/t14-,15?,19-/m1/s1
InChIKeyRTPSDXBRZDCYFU-NQUBZZJWSA-N
XLogP3.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168963340) is 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is C[C@@H]1CC[C@H](c2ccc(-n3ncc(NCC4CCCOC4)c(Cl)c3=O)cc2)O1.
What is the InChIKey of 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is RTPSDXBRZDCYFU-NQUBZZJWSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-14-4-9-19(28-14)16-5-7-17(8-6-16)25-21(26)20(22)18(12-24-25)23-11-15-3-2-10-27-13-15/h5-8,12,14-15,19,23H,2-4,9-11,13H2,1H3/t14-,15?,19-/m1/s1.
What are the key properties of 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 403.91 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168963340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).