sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride

C29H25ClN3NaO6 — CID 175348412

About sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride

sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride (PubChem CID 175348412) has the molecular formula C29H25ClN3NaO6 and a molecular weight of 569.98 g/mol. Its IUPAC name is sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride.

Molecular Properties

• Compound Name: sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
• PubChem CID: 175348412
• Molecular Formula: C29H25ClN3NaO6
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.13
• IUPAC Name: sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
• SMILES: COc1nn([C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.[H-].[Na+]
• InChI: InChI=1S/C29H24ClN3O6.Na.H/c1-17(34)22-13-10-20(30)15-23(22)24-16-26(35)33(32-28(24)39-2)25(14-18-6-4-3-5-7-18)27(36)31-21-11-8-19(9-12-21)29(37)38;;/h3-13,15-16,25H,14H2,1-2H3,(H,31,36)(H,37,38);;/q;+1;-1/t25-;;/m0../s1
• InChIKey: LYGCZKVAHMMMMC-WLOLSGMKSA-N
• XLogP: 2.01
• TPSA: 127.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride?

The IUPAC name of sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride (CID 175348412) is sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride.

What is the SMILES notation for sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride?

The canonical SMILES for sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride is COc1nn([C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.[H-].[Na+].

What is the InChIKey of sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride?

The InChIKey is LYGCZKVAHMMMMC-WLOLSGMKSA-N. The full InChI is InChI=1S/C29H24ClN3O6.Na.H/c1-17(34)22-13-10-20(30)15-23(22)24-16-26(35)33(32-28(24)39-2)25(14-18-6-4-3-5-7-18)27(36)31-21-11-8-19(9-12-21)29(37)38;;/h3-13,15-16,25H,14H2,1-2H3,(H,31,36)(H,37,38);;/q;+1;-1/t25-;;/m0../s1.

What are the key properties of sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride?

sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride has a molecular weight of 569.98 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride is sourced from PubChem (CID 175348412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).