3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C26H36N4O4 — CID 15020518

IUPAC3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOCCc1ccc(OCC(O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)cc1
InChIInChI=1S/C26H36N4O4/c1-26(2,18-27-21-8-6-20(7-9-21)24-12-13-25(32)30-29-24)28-16-22(31)17-34-23-10-4-19(5-11-23)14-15-33-3/h4-11,22,27-28,31H,12-18H2,1-3H3,(H,30,32)
InChIKeyHPGVBYBWZHEFOG-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.71
Rot. Bonds13

About 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 15020518) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID15020518
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOCCc1ccc(OCC(O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)cc1
InChIInChI=1S/C26H36N4O4/c1-26(2,18-27-21-8-6-20(7-9-21)24-12-13-25(32)30-29-24)28-16-22(31)17-34-23-10-4-19(5-11-23)14-15-33-3/h4-11,22,27-28,31H,12-18H2,1-3H3,(H,30,32)
InChIKeyHPGVBYBWZHEFOG-UHFFFAOYSA-N
XLogP2.71
TPSA104.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 15020518) is 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is COCCc1ccc(OCC(O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)cc1.
What is the InChIKey of 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is HPGVBYBWZHEFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-26(2,18-27-21-8-6-20(7-9-21)24-12-13-25(32)30-29-24)28-16-22(31)17-34-23-10-4-19(5-11-23)14-15-33-3/h4-11,22,27-28,31H,12-18H2,1-3H3,(H,30,32).
What are the key properties of 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 468.60 g/mol, XLogP of 2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 15020518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).