About 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one
6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one (PubChem CID 46202018) has the molecular formula C25H18Cl3N5O
and a molecular weight of 510.81 g/mol. Its IUPAC name is 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one.
Molecular Properties
| Compound Name | 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one |
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| PubChem CID | 46202018 |
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| Molecular Formula | C25H18Cl3N5O |
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| Molecular Weight | 510.81 g/mol |
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| Exact Mass | 509.06 |
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| IUPAC Name | 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one |
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| SMILES | Cn1nncc1[C@@](Cl)(c1ccc(Cl)cc1)c1ccc2c(n1)c(-c1cccc(Cl)c1)cc(=O)n2C |
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| InChI | InChI=1S/C25H18Cl3N5O/c1-32-20-10-11-21(30-24(20)19(13-23(32)34)15-4-3-5-18(27)12-15)25(28,22-14-29-31-33(22)2)16-6-8-17(26)9-7-16/h3-14H,1-2H3/t25-/m1/s1 |
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| InChIKey | KIIUBVAFLHOYLY-RUZDIDTESA-N |
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| XLogP | 5.57 |
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| TPSA | 65.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.81 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one (CID 46202018) is 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one is Cn1nncc1[C@@](Cl)(c1ccc(Cl)cc1)c1ccc2c(n1)c(-c1cccc(Cl)c1)cc(=O)n2C.
What is the InChIKey of 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is KIIUBVAFLHOYLY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H18Cl3N5O/c1-32-20-10-11-21(30-24(20)19(13-23(32)34)15-4-3-5-18(27)12-15)25(28,22-14-29-31-33(22)2)16-6-8-17(26)9-7-16/h3-14H,1-2H3/t25-/m1/s1.
What are the key properties of 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one?
6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 510.81 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-chloro-(4-chlorophenyl)-(3-methyltriazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 46202018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).