About 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one
1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one (PubChem CID 158720175) has the molecular formula C30H36N4O3
and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one.
Molecular Properties
| Compound Name | 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one |
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| PubChem CID | 158720175 |
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| Molecular Formula | C30H36N4O3 |
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| Molecular Weight | 500.64 g/mol |
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| Exact Mass | 500.28 |
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| IUPAC Name | 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one |
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| SMILES | [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCC(C)OC)cc32)cc1 |
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| InChI | InChI=1S/C30H36N4O3/c1-21(37-4)8-14-26(35)15-9-23-18-27-30(32-19-23)29(28(36)20-33-16-6-5-7-17-33)22(2)34(27)25-12-10-24(31-3)11-13-25/h10-13,18-19,21H,5-9,14-17,20H2,1-2,4H3 |
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| InChIKey | BFQZCZAFEJTKHG-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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| TPSA | 68.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.64 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one?
The IUPAC name of 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one (CID 158720175) is 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one.
What is the SMILES notation for 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one?
The canonical SMILES for 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCC(C)OC)cc32)cc1.
What is the InChIKey of 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one?
The InChIKey is BFQZCZAFEJTKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-21(37-4)8-14-26(35)15-9-23-18-27-30(32-19-23)29(28(36)20-33-16-6-5-7-17-33)22(2)34(27)25-12-10-24(31-3)11-13-25/h10-13,18-19,21H,5-9,14-17,20H2,1-2,4H3.
What are the key properties of 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one?
1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one has a molecular weight of 500.64 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one is sourced from PubChem (CID 158720175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).