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

C58H79LiN6O7 — CID 161217378

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

lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide (PubChem CID 161217378) has the molecular formula C58H79LiN6O7 and a molecular weight of 979.25 g/mol. Its IUPAC name is lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide
• PubChem CID: 161217378
• Molecular Formula: C58H79LiN6O7
• Molecular Weight: 979.25 g/mol
• Exact Mass: 978.62
• IUPAC Name: lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide
• SMILES: CCOC(=O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3cccnc3C2)C1.O=C(O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3cccnc3C2)C1.[Li+].[OH-]
• InChI: InChI=1S/C30H41N3O3.C28H37N3O3.Li.H2O/c1-2-35-30(34)29(26-12-7-17-32-28(26)24-9-5-10-24)33-18-15-25(21-33)36-19-4-3-8-22-13-14-23-11-6-16-31-27(23)20-22;32-28(33)27(24-10-5-15-30-26(24)22-7-3-8-22)31-16-13-23(19-31)34-17-2-1-6-20-11-12-21-9-4-14-29-25(21)18-20;;/h6-7,11-12,16-17,22,24-25,29H,2-5,8-10,13-15,18-21H2,1H3;4-5,9-10,14-15,20,22-23,27H,1-3,6-8,11-13,16-19H2,(H,32,33);;1H2/q;;+1;/p-1/t22?,25-,29?;20?,23-,27?;;/m11../s1
• InChIKey: UXAUYPWKKBHVCG-STPCKBMCSA-M
• XLogP: 7.18
• TPSA: 170.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.25
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide (CID 161217378) is lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide.

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

The canonical SMILES for lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide is CCOC(=O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3cccnc3C2)C1.O=C(O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3cccnc3C2)C1.[Li+].[OH-].

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

The InChIKey is UXAUYPWKKBHVCG-STPCKBMCSA-M. The full InChI is InChI=1S/C30H41N3O3.C28H37N3O3.Li.H2O/c1-2-35-30(34)29(26-12-7-17-32-28(26)24-9-5-10-24)33-18-15-25(21-33)36-19-4-3-8-22-13-14-23-11-6-16-31-27(23)20-22;32-28(33)27(24-10-5-15-30-26(24)22-7-3-8-22)31-16-13-23(19-31)34-17-2-1-6-20-11-12-21-9-4-14-29-25(21)18-20;;/h6-7,11-12,16-17,22,24-25,29H,2-5,8-10,13-15,18-21H2,1H3;4-5,9-10,14-15,20,22-23,27H,1-3,6-8,11-13,16-19H2,(H,32,33);;1H2/q;;+1;/p-1/t22?,25-,29?;20?,23-,27?;;/m11../s1.

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

lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide has a molecular weight of 979.25 g/mol, XLogP of 7.18, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;hydroxide is sourced from PubChem (CID 161217378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).