lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide

C59H81LiN6O9 — CID 158661203

About lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide

lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide (PubChem CID 158661203) has the molecular formula C59H81LiN6O9 and a molecular weight of 1025.27 g/mol. Its IUPAC name is lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide
• PubChem CID: 158661203
• Molecular Formula: C59H81LiN6O9
• Molecular Weight: 1025.27 g/mol
• Exact Mass: 1024.62
• IUPAC Name: lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide
• SMILES: COC(=O)C(c1cccnc1C1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cccnc1C1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-]
• InChI: InChI=1S/C30H41N3O4.C29H39N3O4.Li.H2O/c1-35-30(34)29(25-11-8-17-31-28(25)27-13-5-7-20-37-27)33-18-16-24(21-33)36-19-6-4-10-23-15-14-22-9-2-3-12-26(22)32-23;33-29(34)28(24-10-7-16-30-27(24)26-12-4-6-19-36-26)32-17-15-23(20-32)35-18-5-3-9-22-14-13-21-8-1-2-11-25(21)31-22;;/h8,11,14-15,17,24,27,29H,2-7,9-10,12-13,16,18-21H2,1H3;7,10,13-14,16,23,26,28H,1-6,8-9,11-12,15,17-20H2,(H,33,34);;1H2/q;;+1;/p-1/t24-,27?,29?;23-,26?,28?;;/m11../s1
• InChIKey: ICTYFRXUMCXAGE-JTMAAKNSSA-M
• XLogP: 6.59
• TPSA: 188.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.27
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide?

The IUPAC name of lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide (CID 158661203) is lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide.

What is the SMILES notation for lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide?

The canonical SMILES for lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide is COC(=O)C(c1cccnc1C1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cccnc1C1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-].

What is the InChIKey of lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide?

The InChIKey is ICTYFRXUMCXAGE-JTMAAKNSSA-M. The full InChI is InChI=1S/C30H41N3O4.C29H39N3O4.Li.H2O/c1-35-30(34)29(25-11-8-17-31-28(25)27-13-5-7-20-37-27)33-18-16-24(21-33)36-19-6-4-10-23-15-14-22-9-2-3-12-26(22)32-23;33-29(34)28(24-10-7-16-30-27(24)26-12-4-6-19-36-26)32-17-15-23(20-32)35-18-5-3-9-22-14-13-21-8-1-2-11-25(21)31-22;;/h8,11,14-15,17,24,27,29H,2-7,9-10,12-13,16,18-21H2,1H3;7,10,13-14,16,23,26,28H,1-6,8-9,11-12,15,17-20H2,(H,33,34);;1H2/q;;+1;/p-1/t24-,27?,29?;23-,26?,28?;;/m11../s1.

What are the key properties of lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide?

lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide has a molecular weight of 1025.27 g/mol, XLogP of 6.59, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;methyl 2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide is sourced from PubChem (CID 158661203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).