About 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone
2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone (PubChem CID 67139565) has the molecular formula C27H34N4O3
and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone.
Molecular Properties
| Compound Name | 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone |
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| PubChem CID | 67139565 |
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| Molecular Formula | C27H34N4O3 |
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| Molecular Weight | 462.59 g/mol |
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| Exact Mass | 462.26 |
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| IUPAC Name | 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone |
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| SMILES | [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(C(C)C)c(OC)c(N2CCC(O)CC2)c1 |
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| InChI | InChI=1S/C27H34N4O3/c1-16(2)21-12-19(13-23(26(21)34-3)30-10-8-20(32)9-11-30)24(33)15-31-14-18-6-7-22(17-4-5-17)29-25(18)27(31)28/h6-7,12-13,16-17,20,28,32H,4-5,8-11,14-15H2,1-3H3/b28-27- |
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| InChIKey | FHHMJBKQNHVIDQ-DQSJHHFOSA-N |
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| XLogP | 4.08 |
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| TPSA | 89.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 462.59 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?
The IUPAC name of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone (CID 67139565) is 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone.
What is the SMILES notation for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?
The canonical SMILES for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(C(C)C)c(OC)c(N2CCC(O)CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?
The InChIKey is FHHMJBKQNHVIDQ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-16(2)21-12-19(13-23(26(21)34-3)30-10-8-20(32)9-11-30)24(33)15-31-14-18-6-7-22(17-4-5-17)29-25(18)27(31)28/h6-7,12-13,16-17,20,28,32H,4-5,8-11,14-15H2,1-3H3/b28-27-.
What are the key properties of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?
2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone has a molecular weight of 462.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone is sourced from PubChem (CID 67139565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).