lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide

C50H69LiN8O9 — CID 161386003

About lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide

lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide (PubChem CID 161386003) has the molecular formula C50H69LiN8O9 and a molecular weight of 933.09 g/mol. Its IUPAC name is lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide
• PubChem CID: 161386003
• Molecular Formula: C50H69LiN8O9
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.53
• IUPAC Name: lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide
• SMILES: CCOC(=O)C[C@H](CCCCCC(OC(C)=O)c1ccc2c(n1)N(C(C)=O)CCC2)c1cnc(C)nc1.Cc1ncc([C@@H](CCCCCC(O)c2ccc3c(n2)NCCC3)CC(=O)O)cn1.[Li+].[OH-]
• InChI: InChI=1S/C28H38N4O5.C22H30N4O3.Li.H2O/c1-5-36-27(35)16-23(24-17-29-19(2)30-18-24)10-7-6-8-12-26(37-21(4)34)25-14-13-22-11-9-15-32(20(3)33)28(22)31-25;1-15-24-13-18(14-25-15)17(12-21(28)29)6-3-2-4-8-20(27)19-10-9-16-7-5-11-23-22(16)26-19;;/h13-14,17-18,23,26H,5-12,15-16H2,1-4H3;9-10,13-14,17,20,27H,2-8,11-12H2,1H3,(H,23,26)(H,28,29);;1H2/q;;+1;/p-1/t23-,26?;17-,20?;;/m00../s1
• InChIKey: VSIXNLDIXPDZNG-RLNVFEPESA-M
• XLogP: 5.38
• TPSA: 249.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide?

The IUPAC name of lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide (CID 161386003) is lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide.

What is the SMILES notation for lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide?

The canonical SMILES for lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide is CCOC(=O)C[C@H](CCCCCC(OC(C)=O)c1ccc2c(n1)N(C(C)=O)CCC2)c1cnc(C)nc1.Cc1ncc([C@@H](CCCCCC(O)c2ccc3c(n2)NCCC3)CC(=O)O)cn1.[Li+].[OH-].

What is the InChIKey of lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide?

The InChIKey is VSIXNLDIXPDZNG-RLNVFEPESA-M. The full InChI is InChI=1S/C28H38N4O5.C22H30N4O3.Li.H2O/c1-5-36-27(35)16-23(24-17-29-19(2)30-18-24)10-7-6-8-12-26(37-21(4)34)25-14-13-22-11-9-15-32(20(3)33)28(22)31-25;1-15-24-13-18(14-25-15)17(12-21(28)29)6-3-2-4-8-20(27)19-10-9-16-7-5-11-23-22(16)26-19;;/h13-14,17-18,23,26H,5-12,15-16H2,1-4H3;9-10,13-14,17,20,27H,2-8,11-12H2,1H3,(H,23,26)(H,28,29);;1H2/q;;+1;/p-1/t23-,26?;17-,20?;;/m00../s1.

What are the key properties of lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide?

lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide has a molecular weight of 933.09 g/mol, XLogP of 5.38, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl (3S)-9-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-9-acetyloxy-3-(2-methylpyrimidin-5-yl)nonanoate;(3S)-9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;hydroxide is sourced from PubChem (CID 161386003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).