(4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C24H25N3O2 — CID 10340179

IUPAC(4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1
InChIInChI=1S/C24H25N3O2/c1-16-14-23(29)26-27-24(16)18-10-12-19(13-11-18)25-21-8-5-9-22(28)20(21)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,16,25H,5,8-9,14-15H2,1H3,(H,26,29)/t16-/m1/s1
InChIKeyXQZBNVDKOIEJHQ-MRXNPFEDSA-N
MW387.48 g/mol
LogP4.21
Rot. Bonds5

About (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

(4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 10340179) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID10340179
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1
InChIInChI=1S/C24H25N3O2/c1-16-14-23(29)26-27-24(16)18-10-12-19(13-11-18)25-21-8-5-9-22(28)20(21)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,16,25H,5,8-9,14-15H2,1H3,(H,26,29)/t16-/m1/s1
InChIKeyXQZBNVDKOIEJHQ-MRXNPFEDSA-N
XLogP4.21
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 10340179) is (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1.
What is the InChIKey of (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is XQZBNVDKOIEJHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-16-14-23(29)26-27-24(16)18-10-12-19(13-11-18)25-21-8-5-9-22(28)20(21)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,16,25H,5,8-9,14-15H2,1H3,(H,26,29)/t16-/m1/s1.
What are the key properties of (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 387.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 10340179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).