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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine
C52H58Cl2N10O9 — CID 159423107
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.CN(C)C(=O)c1cnc2c(c1)cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1.CNC
InChIInChI=1S/C26H28ClN5O4.C24H23ClN4O5.C2H7N/c1-26(2)14-31(15-26)21(33)13-32-22-17(9-18(12-28-22)24(35)30(3)4)10-20(25(32)36)23(34)29-11-16-5-7-19(27)8-6-16;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;1-3-2/h5-10,12H,11,13-15H2,1-4H3,(H,29,34);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);3H,1-2H3
InChIKeyLPZXDHHSOFSMFI-UHFFFAOYSA-N
MW1038.00 g/mol
LogP4.93
Rot. Bonds12
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine (PubChem CID 159423107) has the molecular formula C52H58Cl2N10O9 and a molecular weight of 1038.00 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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine.
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine |
|---|---|
| PubChem CID | 159423107 |
| Molecular Formula | C52H58Cl2N10O9 |
| Molecular Weight | 1038.00 g/mol |
| Exact Mass | 1036.38 |
| 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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine |
| SMILES | CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.CN(C)C(=O)c1cnc2c(c1)cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1.CNC |
| InChI | InChI=1S/C26H28ClN5O4.C24H23ClN4O5.C2H7N/c1-26(2)14-31(15-26)21(33)13-32-22-17(9-18(12-28-22)24(35)30(3)4)10-20(25(32)36)23(34)29-11-16-5-7-19(27)8-6-16;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;1-3-2/h5-10,12H,11,13-15H2,1-4H3,(H,29,34);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);3H,1-2H3 |
| InChIKey | LPZXDHHSOFSMFI-UHFFFAOYSA-N |
| XLogP | 4.93 |
| TPSA | 238.24 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 73 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1038.00 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine?
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine (CID 159423107) 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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine.
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine?
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(C(=O)O)cnc32)C1.CN(C)C(=O)c1cnc2c(c1)cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1.CNC.
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine?
The InChIKey is LPZXDHHSOFSMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4.C24H23ClN4O5.C2H7N/c1-26(2)14-31(15-26)21(33)13-32-22-17(9-18(12-28-22)24(35)30(3)4)10-20(25(32)36)23(34)29-11-16-5-7-19(27)8-6-16;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;1-3-2/h5-10,12H,11,13-15H2,1-4H3,(H,29,34);3-8,10H,9,11-13H2,1-2H3,(H,27,31)(H,33,34);3H,1-2H3.
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine?
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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine has a molecular weight of 1038.00 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 13 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]-6-N,6-N-dimethyl-2-oxo-1,8-naphthyridine-3,6-dicarboxamide;N-methylmethanamine is sourced from PubChem (CID 159423107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159423107 — identifiers, structure, computed properties (public domain)
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