4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine

C84H98N14O5 — CID 157311368

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 157311368) has the molecular formula C84H98N14O5 and a molecular weight of 1383.80 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine
• PubChem CID: 157311368
• Molecular Formula: C84H98N14O5
• Molecular Weight: 1383.80 g/mol
• Exact Mass: 1382.78
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine
• SMILES: CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(C)c(C)c5)CC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(C(C)C)cc4)c3c2C)cc1
• InChI: InChI=1S/C29H33N5O3.C29H35N5O.C26H30N4O/c1-5-35-24-9-7-23(8-10-24)34-20(3)27-19(2)30-31-29(28(27)21(34)4)33-14-12-32(13-15-33)17-22-6-11-25-26(16-22)37-18-36-25;1-7-35-26-12-10-24(11-13-26)34-22(5)27-21(4)30-31-29(28(27)23(34)6)33-16-14-32(15-17-33)25-9-8-19(2)20(3)18-25;1-7-31-23-14-12-22(13-15-23)30-18(5)24-17(4)28-29-26(25(24)19(30)6)27-21-10-8-20(9-11-21)16(2)3/h6-11,16H,5,12-15,17-18H2,1-4H3;8-13,18H,7,14-17H2,1-6H3;8-16H,7H2,1-6H3,(H,27,29)
• InChIKey: BDBRGZZAPOUTRZ-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 163.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.80
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine?

The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine (CID 157311368) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine.

What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine?

The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(C)c(C)c5)CC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(C(C)C)cc4)c3c2C)cc1.

What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine?

The InChIKey is BDBRGZZAPOUTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3.C29H35N5O.C26H30N4O/c1-5-35-24-9-7-23(8-10-24)34-20(3)27-19(2)30-31-29(28(27)21(34)4)33-14-12-32(13-15-33)17-22-6-11-25-26(16-22)37-18-36-25;1-7-35-26-12-10-24(11-13-26)34-22(5)27-21(4)30-31-29(28(27)23(34)6)33-16-14-32(15-17-33)25-9-8-19(2)20(3)18-25;1-7-31-23-14-12-22(13-15-23)30-18(5)24-17(4)28-29-26(25(24)19(30)6)27-21-10-8-20(9-11-21)16(2)3/h6-11,16H,5,12-15,17-18H2,1-4H3;8-13,18H,7,14-17H2,1-6H3;8-16H,7H2,1-6H3,(H,27,29).

What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine?

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 1383.80 g/mol, XLogP of 17.09, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(4-propan-2-ylphenyl)pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 157311368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).