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

C58H79LiN6O5 — CID 159517763

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

lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide (PubChem CID 159517763) has the molecular formula C58H79LiN6O5 and a molecular weight of 947.25 g/mol. Its IUPAC name is lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide
• PubChem CID: 159517763
• Molecular Formula: C58H79LiN6O5
• Molecular Weight: 947.25 g/mol
• Exact Mass: 946.63
• IUPAC Name: lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide
• SMILES: CCOC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cccnc1C1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-]
• InChI: InChI=1S/C30H41N3O2.C28H37N3O2.Li.H2O/c1-2-35-30(34)29(26-12-8-19-31-28(26)24-14-15-24)33-20-18-22(21-33)9-4-3-5-11-25-17-16-23-10-6-7-13-27(23)32-25;32-28(33)27(24-10-6-17-29-26(24)22-12-13-22)31-18-16-20(19-31)7-2-1-3-9-23-15-14-21-8-4-5-11-25(21)30-23;;/h8,12,16-17,19,22,24,29H,2-7,9-11,13-15,18,20-21H2,1H3;6,10,14-15,17,20,22,27H,1-5,7-9,11-13,16,18-19H2,(H,32,33);;1H2/q;;+1;/p-1/t22-,29?;20-,27?;;/m11../s1
• InChIKey: MBKMWTVCXKGDLD-DULDCLNFSA-M
• XLogP: 8.27
• TPSA: 151.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.25
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide?

The IUPAC name of lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide (CID 159517763) is lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide.

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

The canonical SMILES for lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide is CCOC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cccnc1C1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-].

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

The InChIKey is MBKMWTVCXKGDLD-DULDCLNFSA-M. The full InChI is InChI=1S/C30H41N3O2.C28H37N3O2.Li.H2O/c1-2-35-30(34)29(26-12-8-19-31-28(26)24-14-15-24)33-20-18-22(21-33)9-4-3-5-11-25-17-16-23-10-6-7-13-27(23)32-25;32-28(33)27(24-10-6-17-29-26(24)22-12-13-22)31-18-16-20(19-31)7-2-1-3-9-23-15-14-21-8-4-5-11-25(21)30-23;;/h8,12,16-17,19,22,24,29H,2-7,9-11,13-15,18,20-21H2,1H3;6,10,14-15,17,20,22,27H,1-5,7-9,11-13,16,18-19H2,(H,32,33);;1H2/q;;+1;/p-1/t22-,29?;20-,27?;;/m11../s1.

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

lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide has a molecular weight of 947.25 g/mol, XLogP of 8.27, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;hydroxide is sourced from PubChem (CID 159517763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).