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

C28H31ClN4O4 — CID 168963296

IUPAC2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESO=C(c1ccccc1)N1CCC(Oc2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1
InChIInChI=1S/C28H31ClN4O4/c29-26-25(30-17-20-5-4-16-36-19-20)18-31-33(28(26)35)22-8-10-23(11-9-22)37-24-12-14-32(15-13-24)27(34)21-6-2-1-3-7-21/h1-3,6-11,18,20,24,30H,4-5,12-17,19H2/t20-/m1/s1
InChIKeyICSJHAJWOACADS-HXUWFJFHSA-N
MW523.03 g/mol
LogP4.41
Rot. Bonds7

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

2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963296) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963296
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC Name2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESO=C(c1ccccc1)N1CCC(Oc2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1
InChIInChI=1S/C28H31ClN4O4/c29-26-25(30-17-20-5-4-16-36-19-20)18-31-33(28(26)35)22-8-10-23(11-9-22)37-24-12-14-32(15-13-24)27(34)21-6-2-1-3-7-21/h1-3,6-11,18,20,24,30H,4-5,12-17,19H2/t20-/m1/s1
InChIKeyICSJHAJWOACADS-HXUWFJFHSA-N
XLogP4.41
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963296) is 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is O=C(c1ccccc1)N1CCC(Oc2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1.
What is the InChIKey of 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is ICSJHAJWOACADS-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c29-26-25(30-17-20-5-4-16-36-19-20)18-31-33(28(26)35)22-8-10-23(11-9-22)37-24-12-14-32(15-13-24)27(34)21-6-2-1-3-7-21/h1-3,6-11,18,20,24,30H,4-5,12-17,19H2/t20-/m1/s1.
What are the key properties of 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 523.03 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).