About 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 86766983) has the molecular formula C29H27Cl2N5O3
and a molecular weight of 564.47 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide.
Molecular Properties
| Compound Name | 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide |
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| PubChem CID | 86766983 |
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| Molecular Formula | C29H27Cl2N5O3 |
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| Molecular Weight | 564.47 g/mol |
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| Exact Mass | 563.15 |
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| IUPAC Name | 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide |
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| SMILES | COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cncc(Cl)c1)C2=O |
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| InChI | InChI=1S/C29H27Cl2N5O3/c1-16(2)35-26-24(33-27(35)22-12-18(28(37)34(3)4)8-11-23(22)39-5)29(38)36(21-13-20(31)14-32-15-21)25(26)17-6-9-19(30)10-7-17/h6-16,25H,1-5H3 |
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| InChIKey | KSHVHIYZTYPPHF-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 80.56 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.47 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide (CID 86766983) is 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cncc(Cl)c1)C2=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is KSHVHIYZTYPPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O3/c1-16(2)35-26-24(33-27(35)22-12-18(28(37)34(3)4)8-11-23(22)39-5)29(38)36(21-13-20(31)14-32-15-21)25(26)17-6-9-19(30)10-7-17/h6-16,25H,1-5H3.
What are the key properties of 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?
3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 564.47 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 86766983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).