4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide
C111H128N18O6 — CID 159566704
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(NC(C)=O)C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(c5ccccc5)(c5ccccc5)C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(C)cc5C)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccccc4)c3c2C)cc1
InChIInChI=1S/C33H34N4O.C30H37N5O2.C25H28N4O.C23H29N5O2/c1-5-38-29-18-16-28(17-19-29)37-24(3)30-23(2)34-35-32(31(30)25(37)4)36-21-20-33(22-36,26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-8-37-24-10-12-26(27(18-24)36-7)35-22(5)28-21(4)31-32-30(29(28)23(35)6)34-15-13-33(14-16-34)25-11-9-19(2)17-20(25)3;1-5-30-22-13-11-21(12-14-22)29-18(3)23-17(2)27-28-25(24(23)19(29)4)26-16-15-20-9-7-6-8-10-20;1-6-30-20-9-7-19(8-10-20)28-15(3)21-14(2)25-26-23(22(21)16(28)4)27-12-11-18(13-27)24-17(5)29/h6-19H,5,20-22H2,1-4H3;9-12,17-18H,8,13-16H2,1-7H3;6-14H,5,15-16H2,1-4H3,(H,26,28);7-10,18H,6,11-13H2,1-5H3,(H,24,29)
InChIKeyMHHDOCDHSQPLSG-UHFFFAOYSA-N
MW1810.36 g/mol
LogP21.50
Rot. Bonds24
About 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide
4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 159566704) has the molecular formula C111H128N18O6 and a molecular weight of 1810.36 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide.
Molecular Properties
| Compound Name | 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide |
|---|---|
| PubChem CID | 159566704 |
| Molecular Formula | C111H128N18O6 |
| Molecular Weight | 1810.36 g/mol |
| Exact Mass | 1809.03 |
| IUPAC Name | 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide |
| SMILES | CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(NC(C)=O)C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(c5ccccc5)(c5ccccc5)C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(C)cc5C)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccccc4)c3c2C)cc1 |
| InChI | InChI=1S/C33H34N4O.C30H37N5O2.C25H28N4O.C23H29N5O2/c1-5-38-29-18-16-28(17-19-29)37-24(3)30-23(2)34-35-32(31(30)25(37)4)36-21-20-33(22-36,26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-8-37-24-10-12-26(27(18-24)36-7)35-22(5)28-21(4)31-32-30(29(28)23(35)6)34-15-13-33(14-16-34)25-11-9-19(2)17-20(25)3;1-5-30-22-13-11-21(12-14-22)29-18(3)23-17(2)27-28-25(24(23)19(29)4)26-16-15-20-9-7-6-8-10-20;1-6-30-20-9-7-19(8-10-20)28-15(3)21-14(2)25-26-23(22(21)16(28)4)27-12-11-18(13-27)24-17(5)29/h6-19H,5,20-22H2,1-4H3;9-12,17-18H,8,13-16H2,1-7H3;6-14H,5,15-16H2,1-4H3,(H,26,28);7-10,18H,6,11-13H2,1-5H3,(H,24,29) |
| InChIKey | MHHDOCDHSQPLSG-UHFFFAOYSA-N |
| XLogP | 21.50 |
| TPSA | 223.08 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1810.36 |
| LogP ≤ 5 | 21.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide (CID 159566704) is 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(NC(C)=O)C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(c5ccccc5)(c5ccccc5)C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(C)cc5C)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccccc4)c3c2C)cc1.
What is the InChIKey of 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is MHHDOCDHSQPLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O.C30H37N5O2.C25H28N4O.C23H29N5O2/c1-5-38-29-18-16-28(17-19-29)37-24(3)30-23(2)34-35-32(31(30)25(37)4)36-21-20-33(22-36,26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-8-37-24-10-12-26(27(18-24)36-7)35-22(5)28-21(4)31-32-30(29(28)23(35)6)34-15-13-33(14-16-34)25-11-9-19(2)17-20(25)3;1-5-30-22-13-11-21(12-14-22)29-18(3)23-17(2)27-28-25(24(23)19(29)4)26-16-15-20-9-7-6-8-10-20;1-6-30-20-9-7-19(8-10-20)28-15(3)21-14(2)25-26-23(22(21)16(28)4)27-12-11-18(13-27)24-17(5)29/h6-19H,5,20-22H2,1-4H3;9-12,17-18H,8,13-16H2,1-7H3;6-14H,5,15-16H2,1-4H3,(H,26,28);7-10,18H,6,11-13H2,1-5H3,(H,24,29).
What are the key properties of 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide?
4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 1810.36 g/mol, XLogP of 21.50, 24 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;4-(3,3-diphenylpyrrolidin-1-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(2-phenylethyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 159566704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159566704 — identifiers, structure, computed properties (public domain)
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