5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one

C32H33N5O4 — CID 46002211

About 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one

5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one (PubChem CID 46002211) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one
• PubChem CID: 46002211
• Molecular Formula: C32H33N5O4
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.25
• IUPAC Name: 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one
• SMILES: COc1ccc(-n2ncc(Oc3ccc4c(c3)CCC4)c(Nc3cccc(C(=O)N4CCN(C)CC4)c3)c2=O)cc1
• InChI: InChI=1S/C32H33N5O4/c1-35-15-17-36(18-16-35)31(38)24-7-4-8-25(19-24)34-30-29(41-28-12-9-22-5-3-6-23(22)20-28)21-33-37(32(30)39)26-10-13-27(40-2)14-11-26/h4,7-14,19-21,34H,3,5-6,15-18H2,1-2H3
• InChIKey: CJNPNVSWPCLLNC-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one?

The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one (CID 46002211) is 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one.

What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one?

The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one is COc1ccc(-n2ncc(Oc3ccc4c(c3)CCC4)c(Nc3cccc(C(=O)N4CCN(C)CC4)c3)c2=O)cc1.

What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one?

The InChIKey is CJNPNVSWPCLLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-35-15-17-36(18-16-35)31(38)24-7-4-8-25(19-24)34-30-29(41-28-12-9-22-5-3-6-23(22)20-28)21-33-37(32(30)39)26-10-13-27(40-2)14-11-26/h4,7-14,19-21,34H,3,5-6,15-18H2,1-2H3.

What are the key properties of 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one?

5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one has a molecular weight of 551.65 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one is sourced from PubChem (CID 46002211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).