lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid

C30H43LiN4O4-2 — CID 176963031

About lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid

lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 176963031) has the molecular formula C30H43LiN4O4-2 and a molecular weight of 530.64 g/mol. Its IUPAC name is lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid
• PubChem CID: 176963031
• Molecular Formula: C30H43LiN4O4-2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.35
• IUPAC Name: lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid
• SMILES: [CH2-]CCCc1ccc2c(n1)NCCC2.[CH2-]COc1ccccc1.[CH2-]C[C@H](NC(=O)N1CCC[C@@H]1C)C(=O)O.[Li+]
• InChI: InChI=1S/C12H17N2.C10H17N2O3.C8H9O.Li/c1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;1-3-8(9(13)14)11-10(15)12-6-4-5-7(12)2;1-2-9-8-6-4-3-5-7-8;/h7-8H,1-6,9H2,(H,13,14);7-8H,1,3-6H2,2H3,(H,11,15)(H,13,14);3-7H,1-2H2;/q3*-1;+1/t;7-,8-;;/m.0../s1
• InChIKey: NEOUMDVATIOCRY-QMAISDHCSA-N
• XLogP: 2.36
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid?

The IUPAC name of lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid (CID 176963031) is lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid.

What is the SMILES notation for lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid?

The canonical SMILES for lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid is [CH2-]CCCc1ccc2c(n1)NCCC2.[CH2-]COc1ccccc1.[CH2-]C[C@H](NC(=O)N1CCC[C@@H]1C)C(=O)O.[Li+].

What is the InChIKey of lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid?

The InChIKey is NEOUMDVATIOCRY-QMAISDHCSA-N. The full InChI is InChI=1S/C12H17N2.C10H17N2O3.C8H9O.Li/c1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;1-3-8(9(13)14)11-10(15)12-6-4-5-7(12)2;1-2-9-8-6-4-3-5-7-8;/h7-8H,1-6,9H2,(H,13,14);7-8H,1,3-6H2,2H3,(H,11,15)(H,13,14);3-7H,1-2H2;/q3*-1;+1/t;7-,8-;;/m.0../s1.

What are the key properties of lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid?

lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 530.64 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;(2S)-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 176963031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).