6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
C102H73Cl2N24O7+3 — CID 159985034
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
SMILESC[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3nc[nH]c3c2)[nH]1.C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncccc3c2)[nH]1.C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncoc3c2)[nH]1.Cc1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncccc3c2)o1.Cc1ccn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C22H15N3O2.C21H14ClN5O.C21H15N5O.C19H13ClN6O.C19H13N5O2/c1-13-4-7-20(27-13)21-16(12-17-19(26)8-10-24-22(17)25-21)14-5-6-18-15(11-14)3-2-9-23-18;1-27-8-5-17(26-27)20-14(11-15-18(28)4-7-24-21(15)25-20)13-9-12-3-2-6-23-19(12)16(22)10-13;1-13-7-10-26(25-13)21-16(12-17-19(27)6-9-23-20(17)24-21)14-4-5-18-15(11-14)3-2-8-22-18;1-26-5-3-14(25-26)17-11(8-12-16(27)2-4-21-19(12)24-17)10-6-13(20)18-15(7-10)22-9-23-18;1-24-7-5-15(23-24)18-12(9-13-16(25)4-6-20-19(13)22-18)11-2-3-14-17(8-11)26-10-21-14/h2-12H,1H3,(H,24,25,26);2-11H,1H3,(H,24,25,28);2-12H,1H3,(H,23,24,27);2-9H,1H3,(H2,21,22,23,24,25,27);2-10H,1H3,(H,20,22,25)/p+3
InChIKeyMXLFDVAGEZCQFC-UHFFFAOYSA-Q
MW1817.77 g/mol
LogP17.44
Rot. Bonds10
About 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one (PubChem CID 159985034) has the molecular formula C102H73Cl2N24O7+3 and a molecular weight of 1817.77 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one.
Molecular Properties
| Compound Name | 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one |
|---|---|
| PubChem CID | 159985034 |
| Molecular Formula | C102H73Cl2N24O7+3 |
| Molecular Weight | 1817.77 g/mol |
| Exact Mass | 1815.55 |
| IUPAC Name | 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one |
| SMILES | C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3nc[nH]c3c2)[nH]1.C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncccc3c2)[nH]1.C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncoc3c2)[nH]1.Cc1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncccc3c2)o1.Cc1ccn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncccc3c2)n1 |
| InChI | InChI=1S/C22H15N3O2.C21H14ClN5O.C21H15N5O.C19H13ClN6O.C19H13N5O2/c1-13-4-7-20(27-13)21-16(12-17-19(26)8-10-24-22(17)25-21)14-5-6-18-15(11-14)3-2-9-23-18;1-27-8-5-17(26-27)20-14(11-15-18(28)4-7-24-21(15)25-20)13-9-12-3-2-6-23-19(12)16(22)10-13;1-13-7-10-26(25-13)21-16(12-17-19(27)6-9-23-20(17)24-21)14-4-5-18-15(11-14)3-2-8-22-18;1-26-5-3-14(25-26)17-11(8-12-16(27)2-4-21-19(12)24-17)10-6-13(20)18-15(7-10)22-9-23-18;1-24-7-5-15(23-24)18-12(9-13-16(25)4-6-20-19(13)22-18)11-2-3-14-17(8-11)26-10-21-14/h2-12H,1H3,(H,24,25,26);2-11H,1H3,(H,24,25,28);2-12H,1H3,(H,23,24,27);2-9H,1H3,(H2,21,22,23,24,25,27);2-10H,1H3,(H,20,22,25)/p+3 |
| InChIKey | MXLFDVAGEZCQFC-UHFFFAOYSA-Q |
| XLogP | 17.44 |
| TPSA | 412.10 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1817.77 |
| LogP ≤ 5 | 17.44 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one (CID 159985034) is 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one is C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3nc[nH]c3c2)[nH]1.C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncccc3c2)[nH]1.C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncoc3c2)[nH]1.Cc1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncccc3c2)o1.Cc1ccn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncccc3c2)n1.
What is the InChIKey of 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one?
The InChIKey is MXLFDVAGEZCQFC-UHFFFAOYSA-Q. The full InChI is InChI=1S/C22H15N3O2.C21H14ClN5O.C21H15N5O.C19H13ClN6O.C19H13N5O2/c1-13-4-7-20(27-13)21-16(12-17-19(26)8-10-24-22(17)25-21)14-5-6-18-15(11-14)3-2-9-23-18;1-27-8-5-17(26-27)20-14(11-15-18(28)4-7-24-21(15)25-20)13-9-12-3-2-6-23-19(12)16(22)10-13;1-13-7-10-26(25-13)21-16(12-17-19(27)6-9-23-20(17)24-21)14-4-5-18-15(11-14)3-2-8-22-18;1-26-5-3-14(25-26)17-11(8-12-16(27)2-4-21-19(12)24-17)10-6-13(20)18-15(7-10)22-9-23-18;1-24-7-5-15(23-24)18-12(9-13-16(25)4-6-20-19(13)22-18)11-2-3-14-17(8-11)26-10-21-14/h2-12H,1H3,(H,24,25,26);2-11H,1H3,(H,24,25,28);2-12H,1H3,(H,23,24,27);2-9H,1H3,(H2,21,22,23,24,25,27);2-10H,1H3,(H,20,22,25)/p+3.
What are the key properties of 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one?
6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one has a molecular weight of 1817.77 g/mol, XLogP of 17.44, 10 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 159985034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159985034 — identifiers, structure, computed properties (public domain)
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