5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate
C53H44N2O4 — CID 159434328
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(-c3ccccc3)cccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(-c3ccccc3)cccc2c1
InChIInChI=1S/C27H23NO2.C26H21NO2/c1-30-27(29)25-16-22(19-11-12-19)17-28-26(25)15-18-10-13-24-21(14-18)8-5-9-23(24)20-6-3-2-4-7-20;28-26(29)24-15-21(18-10-11-18)16-27-25(24)14-17-9-12-23-20(13-17)7-4-8-22(23)19-5-2-1-3-6-19/h2-10,13-14,16-17,19H,11-12,15H2,1H3;1-9,12-13,15-16,18H,10-11,14H2,(H,28,29)
InChIKeyLRJOTXYDDLVRQX-UHFFFAOYSA-N
MW772.95 g/mol
LogP12.22
Rot. Bonds10
About 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate
5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate (PubChem CID 159434328) has the molecular formula C53H44N2O4 and a molecular weight of 772.95 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate |
|---|---|
| PubChem CID | 159434328 |
| Molecular Formula | C53H44N2O4 |
| Molecular Weight | 772.95 g/mol |
| Exact Mass | 772.33 |
| IUPAC Name | 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate |
| SMILES | COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(-c3ccccc3)cccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(-c3ccccc3)cccc2c1 |
| InChI | InChI=1S/C27H23NO2.C26H21NO2/c1-30-27(29)25-16-22(19-11-12-19)17-28-26(25)15-18-10-13-24-21(14-18)8-5-9-23(24)20-6-3-2-4-7-20;28-26(29)24-15-21(18-10-11-18)16-27-25(24)14-17-9-12-23-20(13-17)7-4-8-22(23)19-5-2-1-3-6-19/h2-10,13-14,16-17,19H,11-12,15H2,1H3;1-9,12-13,15-16,18H,10-11,14H2,(H,28,29) |
| InChIKey | LRJOTXYDDLVRQX-UHFFFAOYSA-N |
| XLogP | 12.22 |
| TPSA | 89.38 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 59 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 772.95 |
| LogP ≤ 5 | 12.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate (CID 159434328) is 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(-c3ccccc3)cccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(-c3ccccc3)cccc2c1.
What is the InChIKey of 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate?
The InChIKey is LRJOTXYDDLVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2.C26H21NO2/c1-30-27(29)25-16-22(19-11-12-19)17-28-26(25)15-18-10-13-24-21(14-18)8-5-9-23(24)20-6-3-2-4-7-20;28-26(29)24-15-21(18-10-11-18)16-27-25(24)14-17-9-12-23-20(13-17)7-4-8-22(23)19-5-2-1-3-6-19/h2-10,13-14,16-17,19H,11-12,15H2,1H3;1-9,12-13,15-16,18H,10-11,14H2,(H,28,29).
What are the key properties of 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate?
5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate has a molecular weight of 772.95 g/mol, XLogP of 12.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(5-phenylnaphthalen-2-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 159434328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159434328 — identifiers, structure, computed properties (public domain)
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