4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
C109H126Cl2N18O7 — CID 158022793
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(Cc5ccccc5)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5cc(C)ccc5C)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccc(Cl)cc4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(Cl)cc4)c3c2C)cc1
InChIInChI=1S/C30H37N5O2.C29H35N5O2.C26H29ClN4O2.C24H25ClN4O/c1-8-37-24-11-12-25(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)26-17-19(2)9-10-20(26)3;1-6-36-24-12-13-25(26(18-24)35-5)34-21(3)27-20(2)30-31-29(28(27)22(34)4)33-16-14-32(15-17-33)19-23-10-8-7-9-11-23;1-6-33-21-11-12-22(23(15-21)32-5)31-17(3)24-16(2)29-30-26(25(24)18(31)4)28-14-13-19-7-9-20(27)10-8-19;1-5-30-21-12-10-20(11-13-21)29-16(3)22-15(2)27-28-24(23(22)17(29)4)26-14-18-6-8-19(25)9-7-18/h9-12,17-18H,8,13-16H2,1-7H3;7-13,18H,6,14-17,19H2,1-5H3;7-12,15H,6,13-14H2,1-5H3,(H,28,30);6-13H,5,14H2,1-4H3,(H,26,28)
InChIKeyFGGHKJHMKZVHGH-UHFFFAOYSA-N
MW1871.23 g/mol
LogP22.84
Rot. Bonds27
About 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (PubChem CID 158022793) has the molecular formula C109H126Cl2N18O7 and a molecular weight of 1871.23 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.
Molecular Properties
| Compound Name | 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine |
|---|---|
| PubChem CID | 158022793 |
| Molecular Formula | C109H126Cl2N18O7 |
| Molecular Weight | 1871.23 g/mol |
| Exact Mass | 1868.94 |
| IUPAC Name | 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine |
| SMILES | CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(Cc5ccccc5)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5cc(C)ccc5C)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccc(Cl)cc4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(Cl)cc4)c3c2C)cc1 |
| InChI | InChI=1S/C30H37N5O2.C29H35N5O2.C26H29ClN4O2.C24H25ClN4O/c1-8-37-24-11-12-25(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)26-17-19(2)9-10-20(26)3;1-6-36-24-12-13-25(26(18-24)35-5)34-21(3)27-20(2)30-31-29(28(27)22(34)4)33-16-14-32(15-17-33)19-23-10-8-7-9-11-23;1-6-33-21-11-12-22(23(15-21)32-5)31-17(3)24-16(2)29-30-26(25(24)18(31)4)28-14-13-19-7-9-20(27)10-8-19;1-5-30-21-12-10-20(11-13-21)29-16(3)22-15(2)27-28-24(23(22)17(29)4)26-14-18-6-8-19(25)9-7-18/h9-12,17-18H,8,13-16H2,1-7H3;7-13,18H,6,14-17,19H2,1-5H3;7-12,15H,6,13-14H2,1-5H3,(H,28,30);6-13H,5,14H2,1-4H3,(H,26,28) |
| InChIKey | FGGHKJHMKZVHGH-UHFFFAOYSA-N |
| XLogP | 22.84 |
| TPSA | 224.47 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 136 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1871.23 |
| LogP ≤ 5 | 22.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (CID 158022793) is 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(Cc5ccccc5)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5cc(C)ccc5C)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccc(Cl)cc4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(Cl)cc4)c3c2C)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The InChIKey is FGGHKJHMKZVHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2.C29H35N5O2.C26H29ClN4O2.C24H25ClN4O/c1-8-37-24-11-12-25(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)26-17-19(2)9-10-20(26)3;1-6-36-24-12-13-25(26(18-24)35-5)34-21(3)27-20(2)30-31-29(28(27)22(34)4)33-16-14-32(15-17-33)19-23-10-8-7-9-11-23;1-6-33-21-11-12-22(23(15-21)32-5)31-17(3)24-16(2)29-30-26(25(24)18(31)4)28-14-13-19-7-9-20(27)10-8-19;1-5-30-21-12-10-20(11-13-21)29-16(3)22-15(2)27-28-24(23(22)17(29)4)26-14-18-6-8-19(25)9-7-18/h9-12,17-18H,8,13-16H2,1-7H3;7-13,18H,6,14-17,19H2,1-5H3;7-12,15H,6,13-14H2,1-5H3,(H,28,30);6-13H,5,14H2,1-4H3,(H,26,28).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine has a molecular weight of 1871.23 g/mol, XLogP of 22.84, 27 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;N-[(4-chlorophenyl)methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is sourced from PubChem (CID 158022793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158022793 — identifiers, structure, computed properties (public domain)
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