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-3-amine

C56H54Cl2N14O9 — CID 159142077

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-3-amine
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.Nc1cccnn1
InChIInChI=1S/C28H26ClN7O4.C24H23ClN4O5.C4H5N3/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;5-4-2-1-3-6-7-4/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);1-3H,(H2,5,7)
InChIKeyKIFDVNONWAPKRS-UHFFFAOYSA-N
MW1138.04 g/mol
LogP5.50
Rot. Bonds13

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-3-amine

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-3-amine (PubChem CID 159142077) has the molecular formula C56H54Cl2N14O9 and a molecular weight of 1138.04 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-3-amine.

Molecular Properties

Compound Name6-[(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-3-amine
PubChem CID159142077
Molecular FormulaC56H54Cl2N14O9
Molecular Weight1138.04 g/mol
Exact Mass1136.36
IUPAC Name6-[(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-3-amine
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.Nc1cccnn1
InChIInChI=1S/C28H26ClN7O4.C24H23ClN4O5.C4H5N3/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;5-4-2-1-3-6-7-4/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);1-3H,(H2,5,7)
InChIKeyKIFDVNONWAPKRS-UHFFFAOYSA-N
XLogP5.50
TPSA312.58 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.04
LogP ≤ 55.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 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-3-amine with MolForge

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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-3-amine?
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-3-amine (CID 159142077) 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-3-amine.
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-3-amine?
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-3-amine 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.Nc1cccnn1.
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-3-amine?
The InChIKey is KIFDVNONWAPKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O4.C24H23ClN4O5.C4H5N3/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;5-4-2-1-3-6-7-4/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);1-3H,(H2,5,7).
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-3-amine?
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-3-amine has a molecular weight of 1138.04 g/mol, XLogP of 5.50, 13 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-3-amine is sourced from PubChem (CID 159142077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).