lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide

C96H137BBr3ClLiN11O20 — CID 159917534

About lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide

lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide (PubChem CID 159917534) has the molecular formula C96H137BBr3ClLiN11O20 and a molecular weight of 2058.13 g/mol. Its IUPAC name is lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide.

Molecular Properties

• Compound Name: lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide
• PubChem CID: 159917534
• Molecular Formula: C96H137BBr3ClLiN11O20
• Molecular Weight: 2058.13 g/mol
• Exact Mass: 2053.75
• IUPAC Name: lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide
• SMILES: C.C.C.C.CC1(C)OB(c2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2CCCC3)OC1(C)C.CCOC(=O)c1cc(Br)c2c(n1)CCCC2.COc1ccc(CCl)cn1.COc1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2CCCC3)cn1.N[C@H]1CCOC[C@@H]1O.O=C(N[C@H]1CCOC[C@@H]1O)c1cc(Br)c2c(n1)CCCC2.O=C(O)c1cc(Br)c2c(n1)CCCC2.[Li+].[OH-]
• InChI: InChI=1S/C22H27N3O4.C21H31BN2O5.C15H19BrN2O3.C12H14BrNO2.C10H10BrNO2.C7H8ClNO.C5H11NO2.4CH4.Li.H2O/c1-28-21-7-6-14(12-23-21)10-15-11-19(24-17-5-3-2-4-16(15)17)22(27)25-18-8-9-29-13-20(18)26;1-20(2)21(3,4)29-22(28-20)14-11-17(23-15-8-6-5-7-13(14)15)19(26)24-16-9-10-27-12-18(16)25;16-10-7-13(17-11-4-2-1-3-9(10)11)15(20)18-12-5-6-21-8-14(12)19;1-2-16-12(15)11-7-9(13)8-5-3-4-6-10(8)14-11;11-7-5-9(10(13)14)12-8-4-2-1-3-6(7)8;1-10-7-3-2-6(4-8)5-9-7;6-4-1-2-8-3-5(4)7;;;;;;/h6-7,11-12,18,20,26H,2-5,8-10,13H2,1H3,(H,25,27);11,16,18,25H,5-10,12H2,1-4H3,(H,24,26);7,12,14,19H,1-6,8H2,(H,18,20);7H,2-6H2,1H3;5H,1-4H2,(H,13,14);2-3,5H,4H2,1H3;4-5,7H,1-3,6H2;4*1H4;;1H2/q;;;;;;;;;;;+1;/p-1/t18-,20-;16-,18-;12-,14-;;;;4-,5-;;;;;;/m000...0....../s1
• InChIKey: NXYZKCSYIIHPGA-NUMXNNASSA-M
• XLogP: 10.19
• TPSA: 451.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.13
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide?

The IUPAC name of lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide (CID 159917534) is lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide.

What is the SMILES notation for lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide?

The canonical SMILES for lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide is C.C.C.C.CC1(C)OB(c2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2CCCC3)OC1(C)C.CCOC(=O)c1cc(Br)c2c(n1)CCCC2.COc1ccc(CCl)cn1.COc1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2CCCC3)cn1.N[C@H]1CCOC[C@@H]1O.O=C(N[C@H]1CCOC[C@@H]1O)c1cc(Br)c2c(n1)CCCC2.O=C(O)c1cc(Br)c2c(n1)CCCC2.[Li+].[OH-].

What is the InChIKey of lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide?

The InChIKey is NXYZKCSYIIHPGA-NUMXNNASSA-M. The full InChI is InChI=1S/C22H27N3O4.C21H31BN2O5.C15H19BrN2O3.C12H14BrNO2.C10H10BrNO2.C7H8ClNO.C5H11NO2.4CH4.Li.H2O/c1-28-21-7-6-14(12-23-21)10-15-11-19(24-17-5-3-2-4-16(15)17)22(27)25-18-8-9-29-13-20(18)26;1-20(2)21(3,4)29-22(28-20)14-11-17(23-15-8-6-5-7-13(14)15)19(26)24-16-9-10-27-12-18(16)25;16-10-7-13(17-11-4-2-1-3-9(10)11)15(20)18-12-5-6-21-8-14(12)19;1-2-16-12(15)11-7-9(13)8-5-3-4-6-10(8)14-11;11-7-5-9(10(13)14)12-8-4-2-1-3-6(7)8;1-10-7-3-2-6(4-8)5-9-7;6-4-1-2-8-3-5(4)7;;;;;;/h6-7,11-12,18,20,26H,2-5,8-10,13H2,1H3,(H,25,27);11,16,18,25H,5-10,12H2,1-4H3,(H,24,26);7,12,14,19H,1-6,8H2,(H,18,20);7H,2-6H2,1H3;5H,1-4H2,(H,13,14);2-3,5H,4H2,1H3;4-5,7H,1-3,6H2;4*1H4;;1H2/q;;;;;;;;;;;+1;/p-1/t18-,20-;16-,18-;12-,14-;;;;4-,5-;;;;;;/m000...0....../s1.

What are the key properties of lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide?

lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide has a molecular weight of 2058.13 g/mol, XLogP of 10.19, 15 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide is sourced from PubChem (CID 159917534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).