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

C25H27N3O3 — CID 23647040

IUPAC(4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(CC2=C(Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)CCCC2=O)cc1
InChIInChI=1S/C25H27N3O3/c1-16-14-24(30)27-28-25(16)18-8-10-19(11-9-18)26-22-4-3-5-23(29)21(22)15-17-6-12-20(31-2)13-7-17/h6-13,16,26H,3-5,14-15H2,1-2H3,(H,27,30)/t16-/m1/s1
InChIKeyYQVCJOSWJLDELB-MRXNPFEDSA-N
MW417.51 g/mol
LogP4.22
Rot. Bonds6

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

(4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23647040) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23647040
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(CC2=C(Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)CCCC2=O)cc1
InChIInChI=1S/C25H27N3O3/c1-16-14-24(30)27-28-25(16)18-8-10-19(11-9-18)26-22-4-3-5-23(29)21(22)15-17-6-12-20(31-2)13-7-17/h6-13,16,26H,3-5,14-15H2,1-2H3,(H,27,30)/t16-/m1/s1
InChIKeyYQVCJOSWJLDELB-MRXNPFEDSA-N
XLogP4.22
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 23647040) is (4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COc1ccc(CC2=C(Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)CCCC2=O)cc1.
What is the InChIKey of (4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is YQVCJOSWJLDELB-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-14-24(30)27-28-25(16)18-8-10-19(11-9-18)26-22-4-3-5-23(29)21(22)15-17-6-12-20(31-2)13-7-17/h6-13,16,26H,3-5,14-15H2,1-2H3,(H,27,30)/t16-/m1/s1.
What are the key properties of (4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 417.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-[[2-[(4-methoxyphenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23647040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).