3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one

C29H35ClN4O5 — CID 70325318

About 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70325318) has the molecular formula C29H35ClN4O5 and a molecular weight of 555.08 g/mol. Its IUPAC name is 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 70325318
• Molecular Formula: C29H35ClN4O5
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.23
• IUPAC Name: 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: CC(=O)c1ccccc1CC[C@@H](O)CNC1CCN(C(=O)COc2ccc(C3=NNC(=O)CC3)cc2Cl)CC1
• InChI: InChI=1S/C29H35ClN4O5/c1-19(35)24-5-3-2-4-20(24)6-8-23(36)17-31-22-12-14-34(15-13-22)29(38)18-39-27-10-7-21(16-25(27)30)26-9-11-28(37)33-32-26/h2-5,7,10,16,22-23,31,36H,6,8-9,11-15,17-18H2,1H3,(H,33,37)/t23-/m1/s1
• InChIKey: YBHCJIBWLYTWAS-HSZRJFAPSA-N
• XLogP: 3.11
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 70325318) is 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one is CC(=O)c1ccccc1CC[C@@H](O)CNC1CCN(C(=O)COc2ccc(C3=NNC(=O)CC3)cc2Cl)CC1.

What is the InChIKey of 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is YBHCJIBWLYTWAS-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H35ClN4O5/c1-19(35)24-5-3-2-4-20(24)6-8-23(36)17-31-22-12-14-34(15-13-22)29(38)18-39-27-10-7-21(16-25(27)30)26-9-11-28(37)33-32-26/h2-5,7,10,16,22-23,31,36H,6,8-9,11-15,17-18H2,1H3,(H,33,37)/t23-/m1/s1.

What are the key properties of 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one?

3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 555.08 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70325318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).