About 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile
4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile (PubChem CID 170388346) has the molecular formula C29H30N6
and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile.
Molecular Properties
| Compound Name | 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile |
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| PubChem CID | 170388346 |
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| Molecular Formula | C29H30N6 |
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| Molecular Weight | 462.60 g/mol |
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| Exact Mass | 462.25 |
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| IUPAC Name | 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile |
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| SMILES | [H]/N=C/c1cc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2C)ccc1NC |
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| InChI | InChI=1S/C29H30N6/c1-19-13-21(15-30)3-5-24(19)28-25-9-12-35(18-20-7-10-33-11-8-20)27(25)17-34-29(28)22-4-6-26(32-2)23(14-22)16-31/h3-6,9,12-14,16-17,20,31-33H,7-8,10-11,18H2,1-2H3/b31-16+ |
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| InChIKey | UKQSXCYIYBPAIB-WCMJOSRZSA-N |
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| XLogP | 5.59 |
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| TPSA | 89.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 462.60 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile (CID 170388346) is 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile is [H]/N=C/c1cc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2C)ccc1NC.
What is the InChIKey of 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile?
The InChIKey is UKQSXCYIYBPAIB-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H30N6/c1-19-13-21(15-30)3-5-24(19)28-25-9-12-35(18-20-7-10-33-11-8-20)27(25)17-34-29(28)22-4-6-26(32-2)23(14-22)16-31/h3-6,9,12-14,16-17,20,31-33H,7-8,10-11,18H2,1-2H3/b31-16+.
What are the key properties of 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile?
4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile has a molecular weight of 462.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 170388346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).