About 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide (PubChem CID 156523325) has the molecular formula C22H24N6O2
and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide.
Molecular Properties
| Compound Name | 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide |
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| PubChem CID | 156523325 |
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| Molecular Formula | C22H24N6O2 |
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| Molecular Weight | 404.47 g/mol |
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| Exact Mass | 404.20 |
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| IUPAC Name | 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide |
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| SMILES | [H]/N=C/c1cc(C(=O)Nc2cc3[nH]c(CN4CC5(COC5)C4)cc3cn2)ccc1NC |
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| InChI | InChI=1S/C22H24N6O2/c1-24-18-3-2-14(4-15(18)7-23)21(29)27-20-6-19-16(8-25-20)5-17(26-19)9-28-10-22(11-28)12-30-13-22/h2-8,23-24,26H,9-13H2,1H3,(H,25,27,29)/b23-7+ |
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| InChIKey | OUMQPJSWPTWQIN-HCGXMYGOSA-N |
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| XLogP | 2.69 |
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| TPSA | 106.13 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 404.47 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The IUPAC name of 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide (CID 156523325) is 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide.
What is the SMILES notation for 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The canonical SMILES for 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide is [H]/N=C/c1cc(C(=O)Nc2cc3[nH]c(CN4CC5(COC5)C4)cc3cn2)ccc1NC.
What is the InChIKey of 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The InChIKey is OUMQPJSWPTWQIN-HCGXMYGOSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-24-18-3-2-14(4-15(18)7-23)21(29)27-20-6-19-16(8-25-20)5-17(26-19)9-28-10-22(11-28)12-30-13-22/h2-8,23-24,26H,9-13H2,1H3,(H,25,27,29)/b23-7+.
What are the key properties of 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide has a molecular weight of 404.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide is sourced from PubChem (CID 156523325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).