sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride

C41H37ClN9NaO9 — CID 160894274

About sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride

sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride (PubChem CID 160894274) has the molecular formula C41H37ClN9NaO9 and a molecular weight of 858.24 g/mol. Its IUPAC name is sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride
• PubChem CID: 160894274
• Molecular Formula: C41H37ClN9NaO9
• Molecular Weight: 858.24 g/mol
• Exact Mass: 857.23
• IUPAC Name: sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride
• SMILES: COC(=O)c1cc(-c2ccc3cccnc3n2)c[nH]1.COC(=O)c1cc(C(C)=O)c[nH]1.Cl.Nc1ncccc1C=O.O=C(O)c1cc(-c2ccc3cccnc3n2)c[nH]1.[Na+].[OH-]
• InChI: InChI=1S/C14H11N3O2.C13H9N3O2.C8H9NO3.C6H6N2O.ClH.Na.H2O/c1-19-14(18)12-7-10(8-16-12)11-5-4-9-3-2-6-15-13(9)17-11;17-13(18)11-6-9(7-15-11)10-4-3-8-2-1-5-14-12(8)16-10;1-5(10)6-3-7(9-4-6)8(11)12-2;7-6-5(4-9)2-1-3-8-6;;;/h2-8,16H,1H3;1-7,15H,(H,17,18);3-4,9H,1-2H3;1-4H,(H2,7,8);1H;;1H2/q;;;;;+1;/p-1
• InChIKey: XJDVBSIWLCNMOQ-UHFFFAOYSA-M
• XLogP: 3.46
• TPSA: 291.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.24
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride?

The IUPAC name of sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride (CID 160894274) is sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride.

What is the SMILES notation for sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride?

The canonical SMILES for sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride is COC(=O)c1cc(-c2ccc3cccnc3n2)c[nH]1.COC(=O)c1cc(C(C)=O)c[nH]1.Cl.Nc1ncccc1C=O.O=C(O)c1cc(-c2ccc3cccnc3n2)c[nH]1.[Na+].[OH-].

What is the InChIKey of sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride?

The InChIKey is XJDVBSIWLCNMOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N3O2.C13H9N3O2.C8H9NO3.C6H6N2O.ClH.Na.H2O/c1-19-14(18)12-7-10(8-16-12)11-5-4-9-3-2-6-15-13(9)17-11;17-13(18)11-6-9(7-15-11)10-4-3-8-2-1-5-14-12(8)16-10;1-5(10)6-3-7(9-4-6)8(11)12-2;7-6-5(4-9)2-1-3-8-6;;;/h2-8,16H,1H3;1-7,15H,(H,17,18);3-4,9H,1-2H3;1-4H,(H2,7,8);1H;;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride?

sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride has a molecular weight of 858.24 g/mol, XLogP of 3.46, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-aminopyridine-3-carbaldehyde;methyl 4-acetyl-1H-pyrrole-2-carboxylate;methyl 4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylate;4-(1,8-naphthyridin-2-yl)-1H-pyrrole-2-carboxylic acid;hydroxide;hydrochloride is sourced from PubChem (CID 160894274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).