lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide

C56H71LiN6O7 — CID 158677478

About lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide

lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide (PubChem CID 158677478) has the molecular formula C56H71LiN6O7 and a molecular weight of 947.16 g/mol. Its IUPAC name is lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide
• PubChem CID: 158677478
• Molecular Formula: C56H71LiN6O7
• Molecular Weight: 947.16 g/mol
• Exact Mass: 946.55
• IUPAC Name: lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide
• SMILES: CCOC(=O)C(c1ccccc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)C(c1ccccc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.[Li+].[OH-]
• InChI: InChI=1S/C29H37N3O3.C27H33N3O3.Li.H2O/c1-2-35-29(34)27(23-9-4-3-5-10-23)32-19-24(20-32)28(33)31-16-14-21(15-17-31)18-25-13-12-22-8-6-7-11-26(22)30-25;31-26(22-17-30(18-22)25(27(32)33)21-7-2-1-3-8-21)29-14-12-19(13-15-29)16-23-11-10-20-6-4-5-9-24(20)28-23;;/h3-5,9-10,12-13,21,24,27H,2,6-8,11,14-20H2,1H3;1-3,7-8,10-11,19,22,25H,4-6,9,12-18H2,(H,32,33);;1H2/q;;+1;/p-1
• InChIKey: IERXELOOTUAIFG-UHFFFAOYSA-M
• XLogP: 4.30
• TPSA: 166.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	947.16
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide?

The IUPAC name of lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide (CID 158677478) is lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide.

What is the SMILES notation for lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide?

The canonical SMILES for lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide is CCOC(=O)C(c1ccccc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)C(c1ccccc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.[Li+].[OH-].

What is the InChIKey of lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide?

The InChIKey is IERXELOOTUAIFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37N3O3.C27H33N3O3.Li.H2O/c1-2-35-29(34)27(23-9-4-3-5-10-23)32-19-24(20-32)28(33)31-16-14-21(15-17-31)18-25-13-12-22-8-6-7-11-26(22)30-25;31-26(22-17-30(18-22)25(27(32)33)21-7-2-1-3-8-21)29-14-12-19(13-15-29)16-23-11-10-20-6-4-5-9-24(20)28-23;;/h3-5,9-10,12-13,21,24,27H,2,6-8,11,14-20H2,1H3;1-3,7-8,10-11,19,22,25H,4-6,9,12-18H2,(H,32,33);;1H2/q;;+1;/p-1.

What are the key properties of lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide?

lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide has a molecular weight of 947.16 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetate;2-phenyl-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;hydroxide is sourced from PubChem (CID 158677478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).