3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C28H34N4O3 — CID 10814388

IUPAC3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C28H34N4O3/c1-19-15-26(34)31-32-27(19)21-11-13-22(14-12-21)29-18-28(2,3)30-16-23(33)17-35-25-10-6-8-20-7-4-5-9-24(20)25/h4-14,19,23,29-30,33H,15-18H2,1-3H3,(H,31,34)
InChIKeyIMWLSDIOBURIOD-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.92
Rot. Bonds10

About 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 10814388) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID10814388
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C28H34N4O3/c1-19-15-26(34)31-32-27(19)21-11-13-22(14-12-21)29-18-28(2,3)30-16-23(33)17-35-25-10-6-8-20-7-4-5-9-24(20)25/h4-14,19,23,29-30,33H,15-18H2,1-3H3,(H,31,34)
InChIKeyIMWLSDIOBURIOD-UHFFFAOYSA-N
XLogP3.92
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 10814388) is 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cccc3ccccc23)cc1.
What is the InChIKey of 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is IMWLSDIOBURIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19-15-26(34)31-32-27(19)21-11-13-22(14-12-21)29-18-28(2,3)30-16-23(33)17-35-25-10-6-8-20-7-4-5-9-24(20)25/h4-14,19,23,29-30,33H,15-18H2,1-3H3,(H,31,34).
What are the key properties of 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 474.61 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 10814388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).