About 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678601) has the molecular formula C29H28Cl2N4O3
and a molecular weight of 551.47 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
Molecular Properties
| Compound Name | 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| PubChem CID | 71678601 |
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| Molecular Formula | C29H28Cl2N4O3 |
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| Molecular Weight | 551.47 g/mol |
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| Exact Mass | 550.15 |
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| IUPAC Name | 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| SMILES | COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 |
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| InChI | InChI=1S/C29H28Cl2N4O3/c1-15(2)34-26-24(33-27(34)21-11-12-23(37-5)32-28(21)38-6)29(36)35(22-14-19(31)8-7-16(22)3)25(26)20-10-9-18(30)13-17(20)4/h7-15,25H,1-6H3 |
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| InChIKey | WKBFTMYURJKOSP-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.47 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678601) is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is WKBFTMYURJKOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3/c1-15(2)34-26-24(33-27(34)21-11-12-23(37-5)32-28(21)38-6)29(36)35(22-14-19(31)8-7-16(22)3)25(26)20-10-9-18(30)13-17(20)4/h7-15,25H,1-6H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 551.47 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).