4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

C29H29N7O4 — CID 67464484

IUPAC4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2nc(CC3CC(c4ccc5nc(N6CCCCC6)oc5c4)=NNC3=O)oc2c1
InChIInChI=1S/C29H29N7O4/c1-16-11-25(37)33-34-27(16)18-6-8-20-23(14-18)39-26(30-20)15-19-12-22(32-35-28(19)38)17-5-7-21-24(13-17)40-29(31-21)36-9-3-2-4-10-36/h5-8,13-14,16,19H,2-4,9-12,15H2,1H3,(H,33,37)(H,35,38)
InChIKeyHHVDWGBCQTWMHX-UHFFFAOYSA-N
MW539.60 g/mol
LogP3.90
Rot. Bonds5

About 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67464484) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67464484
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC Name4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2nc(CC3CC(c4ccc5nc(N6CCCCC6)oc5c4)=NNC3=O)oc2c1
InChIInChI=1S/C29H29N7O4/c1-16-11-25(37)33-34-27(16)18-6-8-20-23(14-18)39-26(30-20)15-19-12-22(32-35-28(19)38)17-5-7-21-24(13-17)40-29(31-21)36-9-3-2-4-10-36/h5-8,13-14,16,19H,2-4,9-12,15H2,1H3,(H,33,37)(H,35,38)
InChIKeyHHVDWGBCQTWMHX-UHFFFAOYSA-N
XLogP3.90
TPSA138.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67464484) is 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc2nc(CC3CC(c4ccc5nc(N6CCCCC6)oc5c4)=NNC3=O)oc2c1.
What is the InChIKey of 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is HHVDWGBCQTWMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-16-11-25(37)33-34-27(16)18-6-8-20-23(14-18)39-26(30-20)15-19-12-22(32-35-28(19)38)17-5-7-21-24(13-17)40-29(31-21)36-9-3-2-4-10-36/h5-8,13-14,16,19H,2-4,9-12,15H2,1H3,(H,33,37)(H,35,38).
What are the key properties of 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 539.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[[6-oxo-3-(2-piperidin-1-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-5-yl]methyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67464484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).