6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine
C57H56Cl2N14O9 — CID 159499024
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)Nc4cccnn4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.NCc1ccnnc1
InChIInChI=1S/C28H26ClN7O4.C24H23ClN4O5.C5H7N3/c1-28(2)15-35(16-28)23(37)14-36-24-18(10-19(13-30-24)25(38)33-22-4-3-9-32-34-22)11-21(27(36)40)26(39)31-12-17-5-7-20(29)8-6-17;1-24(2)12-28(13-24)19(30)11-29-20-15(7-16(10-26-20)23(33)34)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;6-3-5-1-2-7-8-4-5/h3-11,13H,12,14-16H2,1-2H3,(H,31,39)(H,33,34,38);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);1-2,4H,3,6H2
InChIKeyLZDNUXDCOPTIST-UHFFFAOYSA-N
MW1152.07 g/mol
LogP5.37
Rot. Bonds14
About 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine
6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine (PubChem CID 159499024) has the molecular formula C57H56Cl2N14O9 and a molecular weight of 1152.07 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine.
Molecular Properties
| Compound Name | 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine |
|---|---|
| PubChem CID | 159499024 |
| Molecular Formula | C57H56Cl2N14O9 |
| Molecular Weight | 1152.07 g/mol |
| Exact Mass | 1150.37 |
| IUPAC Name | 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine |
| SMILES | CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)Nc4cccnn4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.NCc1ccnnc1 |
| InChI | InChI=1S/C28H26ClN7O4.C24H23ClN4O5.C5H7N3/c1-28(2)15-35(16-28)23(37)14-36-24-18(10-19(13-30-24)25(38)33-22-4-3-9-32-34-22)11-21(27(36)40)26(39)31-12-17-5-7-20(29)8-6-17;1-24(2)12-28(13-24)19(30)11-29-20-15(7-16(10-26-20)23(33)34)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;6-3-5-1-2-7-8-4-5/h3-11,13H,12,14-16H2,1-2H3,(H,31,39)(H,33,34,38);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);1-2,4H,3,6H2 |
| InChIKey | LZDNUXDCOPTIST-UHFFFAOYSA-N |
| XLogP | 5.37 |
| TPSA | 312.58 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 82 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1152.07 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine?
The IUPAC name of 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine (CID 159499024) is 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine?
The canonical SMILES for 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)Nc4cccnn4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.NCc1ccnnc1.
What is the InChIKey of 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine?
The InChIKey is LZDNUXDCOPTIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O4.C24H23ClN4O5.C5H7N3/c1-28(2)15-35(16-28)23(37)14-36-24-18(10-19(13-30-24)25(38)33-22-4-3-9-32-34-22)11-21(27(36)40)26(39)31-12-17-5-7-20(29)8-6-17;1-24(2)12-28(13-24)19(30)11-29-20-15(7-16(10-26-20)23(33)34)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;6-3-5-1-2-7-8-4-5/h3-11,13H,12,14-16H2,1-2H3,(H,31,39)(H,33,34,38);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);1-2,4H,3,6H2.
What are the key properties of 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine?
6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine has a molecular weight of 1152.07 g/mol, XLogP of 5.37, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;3-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-N-pyridazin-3-yl-1,8-naphthyridine-3,6-dicarboxamide;pyridazin-4-ylmethanamine is sourced from PubChem (CID 159499024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159499024 — identifiers, structure, computed properties (public domain)
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