4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine

C30H35N5O4 — CID 58669855

About 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine

4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (PubChem CID 58669855) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.

Molecular Properties

• Compound Name: 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
• PubChem CID: 58669855
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
• SMILES: CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5cccc6c5OCCO6)CC4)c3c2C)c(OC)c1
• InChI: InChI=1S/C30H35N5O4/c1-6-37-22-10-11-23(26(18-22)36-5)35-20(3)27-19(2)31-32-30(28(27)21(35)4)34-14-12-33(13-15-34)24-8-7-9-25-29(24)39-17-16-38-25/h7-11,18H,6,12-17H2,1-5H3
• InChIKey: XVZBKTMIGAOVKN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 74.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?

The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (CID 58669855) is 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.

What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?

The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5cccc6c5OCCO6)CC4)c3c2C)c(OC)c1.

What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?

The InChIKey is XVZBKTMIGAOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-6-37-22-10-11-23(26(18-22)36-5)35-20(3)27-19(2)31-32-30(28(27)21(35)4)34-14-12-33(13-15-34)24-8-7-9-25-29(24)39-17-16-38-25/h7-11,18H,6,12-17H2,1-5H3.

What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?

4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine has a molecular weight of 529.64 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is sourced from PubChem (CID 58669855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).