About 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 126499740) has the molecular formula C30H29N3O3
and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide.
Molecular Properties
| Compound Name | 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide |
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| PubChem CID | 126499740 |
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| Molecular Formula | C30H29N3O3 |
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| Molecular Weight | 479.58 g/mol |
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| Exact Mass | 479.22 |
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| IUPAC Name | 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide |
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| SMILES | O=C(NCc1ccccn1)c1ccc2c(c1)CCCN2Cc1ccc(-c2ccccc2C(O)O)cc1 |
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| InChI | InChI=1S/C30H29N3O3/c34-29(32-19-25-7-3-4-16-31-25)24-14-15-28-23(18-24)6-5-17-33(28)20-21-10-12-22(13-11-21)26-8-1-2-9-27(26)30(35)36/h1-4,7-16,18,30,35-36H,5-6,17,19-20H2,(H,32,34) |
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| InChIKey | HJNYPZGMDHLZJP-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 85.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 479.58 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide (CID 126499740) is 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide is O=C(NCc1ccccn1)c1ccc2c(c1)CCCN2Cc1ccc(-c2ccccc2C(O)O)cc1.
What is the InChIKey of 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is HJNYPZGMDHLZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c34-29(32-19-25-7-3-4-16-31-25)24-14-15-28-23(18-24)6-5-17-33(28)20-21-10-12-22(13-11-21)26-8-1-2-9-27(26)30(35)36/h1-4,7-16,18,30,35-36H,5-6,17,19-20H2,(H,32,34).
What are the key properties of 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 126499740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).