lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide

C88H126LiN11O13S3 — CID 160541419

IUPAClithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide
SMILESC1CCOC1.CCOC(=O)[C@@H](N)CCCCCCCc1ccc2c(n1)CCCC2.CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)c1ccc2cn[nH]c2c1.CO.O=C(N[C@@H](CCCCCCCc1ccc2c(n1)CCCC2)C(=O)O)c1ccc2cn[nH]c2c1.O=C(O)c1ccc2c(c1)CN=C2.S.S.S.[Li+].[OH-]
InChIInChI=1S/C28H36N4O3.C26H32N4O3.C20H32N2O2.C9H7NO2.C4H8O.CH4O.Li.H2O.3H2S/c1-2-35-28(34)25(31-27(33)21-14-15-22-19-29-32-26(22)18-21)13-7-5-3-4-6-11-23-17-16-20-10-8-9-12-24(20)30-23;31-25(19-12-13-20-17-27-30-24(20)16-19)29-23(26(32)33)11-5-3-1-2-4-9-21-15-14-18-8-6-7-10-22(18)28-21;1-2-24-20(23)18(21)12-7-5-3-4-6-11-17-15-14-16-10-8-9-13-19(16)22-17;11-9(12)6-1-2-7-4-10-5-8(7)3-6;1-2-4-5-3-1;1-2;;;;;/h14-19,25H,2-13H2,1H3,(H,29,32)(H,31,33);12-17,23H,1-11H2,(H,27,30)(H,29,31)(H,32,33);14-15,18H,2-13,21H2,1H3;1-4H,5H2,(H,11,12);1-4H2;2H,1H3;;4*1H2/q;;;;;;+1;;;;/p-1/t25-;23-;18-;;;;;;;;/m000......../s1
InChIKeyQWVLEPFFLCWNEQ-KWUJXFTASA-M
MW1649.18 g/mol
LogP12.31
Rot. Bonds34

About lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide

lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide (PubChem CID 160541419) has the molecular formula C88H126LiN11O13S3 and a molecular weight of 1649.18 g/mol. Its IUPAC name is lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide.

Molecular Properties

Compound Namelithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide
PubChem CID160541419
Molecular FormulaC88H126LiN11O13S3
Molecular Weight1649.18 g/mol
Exact Mass1647.89
IUPAC Namelithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide
SMILESC1CCOC1.CCOC(=O)[C@@H](N)CCCCCCCc1ccc2c(n1)CCCC2.CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)c1ccc2cn[nH]c2c1.CO.O=C(N[C@@H](CCCCCCCc1ccc2c(n1)CCCC2)C(=O)O)c1ccc2cn[nH]c2c1.O=C(O)c1ccc2c(c1)CN=C2.S.S.S.[Li+].[OH-]
InChIInChI=1S/C28H36N4O3.C26H32N4O3.C20H32N2O2.C9H7NO2.C4H8O.CH4O.Li.H2O.3H2S/c1-2-35-28(34)25(31-27(33)21-14-15-22-19-29-32-26(22)18-21)13-7-5-3-4-6-11-23-17-16-20-10-8-9-12-24(20)30-23;31-25(19-12-13-20-17-27-30-24(20)16-19)29-23(26(32)33)11-5-3-1-2-4-9-21-15-14-18-8-6-7-10-22(18)28-21;1-2-24-20(23)18(21)12-7-5-3-4-6-11-17-15-14-16-10-8-9-13-19(16)22-17;11-9(12)6-1-2-7-4-10-5-8(7)3-6;1-2-4-5-3-1;1-2;;;;;/h14-19,25H,2-13H2,1H3,(H,29,32)(H,31,33);12-17,23H,1-11H2,(H,27,30)(H,29,31)(H,32,33);14-15,18H,2-13,21H2,1H3;1-4H,5H2,(H,11,12);1-4H2;2H,1H3;;4*1H2/q;;;;;;+1;;;;/p-1/t25-;23-;18-;;;;;;;;/m000......../s1
InChIKeyQWVLEPFFLCWNEQ-KWUJXFTASA-M
XLogP12.31
TPSA379.27 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001649.18
LogP ≤ 512.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide with MolForge

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Related Compounds

ethyl 2-[5-[[1-[3-(cyclohexylmethylamino)propyl]indole-4-carbonyl]amino]-2-oxo-1-pyridinyl]acetate;2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol;6-(trifluoromethyl)pyridine-2-carbaldehyde
CID 169214977
lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-7-ylium-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide
CID 157134988
5,5-dimethyl-4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-7-carboxylic acid;5,5-dimethyl-N-[(3S)-oxolan-3-yl]-4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-7-carboxamide;(3S)-oxolan-3-amine
CID 158054953
5,5-dimethyl-4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-7-carboxylic acid;5,5-dimethyl-N-(oxolan-3-yl)-4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-7-carboxamide;(3S)-oxolan-3-amine
CID 158054954
sodium;methane;methyl 4-(5-methyl-2-pyridinyl)-1H-indazole-6-carboxylate;methyl 4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxylate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxamide;4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxylic acid;hydroxide
CID 158824967
N-[1-(4-hydroxyphenyl)-4-isoquinolin-5-yl-3-oxobutan-2-yl]benzamide;N-[1-(4-hydroxyphenyl)-4-isoquinolin-8-yl-3-oxobutan-2-yl]benzamide;N-[4-(1H-indazol-4-yl)-3-oxo-1-phenylbutan-2-yl]benzamide;N-[4-(1H-indazol-7-yl)-3-oxo-1-phenylbutan-2-yl]benzamide;N-(4-isoquinolin-8-yl-3-oxo-1-phenylbutan-2-yl)benzamide;N-(3-oxo-1-phenyl-4-phthalazin-5-ylbutan-2-yl)benzamide
CID 159030153
ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylic acid
CID 160067818
N-cyclopentyl-3-[(1S)-2-hydroxy-1-[methyl-(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-cyclopentyl-3-[(1S)-2-hydroxy-1-[[4-(1H-pyrazol-4-yl)benzoyl]amino]ethyl]benzamide;N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-(1H-pyrazol-5-yl)benzamide;3-[(1S)-2-hydroxy-1-[[4-(1H-pyrazol-5-yl)benzoyl]amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-3-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;sulfane
CID 160841729
sodium;methyl 4-(5-methyl-2-pyridinyl)-1H-indazole-6-carboxylate;methyl 4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxylate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxamide;4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxylic acid;hydroxide
CID 161755687

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide?
The IUPAC name of lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide (CID 160541419) is lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide.
What is the SMILES notation for lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide?
The canonical SMILES for lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide is C1CCOC1.CCOC(=O)[C@@H](N)CCCCCCCc1ccc2c(n1)CCCC2.CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)c1ccc2cn[nH]c2c1.CO.O=C(N[C@@H](CCCCCCCc1ccc2c(n1)CCCC2)C(=O)O)c1ccc2cn[nH]c2c1.O=C(O)c1ccc2c(c1)CN=C2.S.S.S.[Li+].[OH-].
What is the InChIKey of lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide?
The InChIKey is QWVLEPFFLCWNEQ-KWUJXFTASA-M. The full InChI is InChI=1S/C28H36N4O3.C26H32N4O3.C20H32N2O2.C9H7NO2.C4H8O.CH4O.Li.H2O.3H2S/c1-2-35-28(34)25(31-27(33)21-14-15-22-19-29-32-26(22)18-21)13-7-5-3-4-6-11-23-17-16-20-10-8-9-12-24(20)30-23;31-25(19-12-13-20-17-27-30-24(20)16-19)29-23(26(32)33)11-5-3-1-2-4-9-21-15-14-18-8-6-7-10-22(18)28-21;1-2-24-20(23)18(21)12-7-5-3-4-6-11-17-15-14-16-10-8-9-13-19(16)22-17;11-9(12)6-1-2-7-4-10-5-8(7)3-6;1-2-4-5-3-1;1-2;;;;;/h14-19,25H,2-13H2,1H3,(H,29,32)(H,31,33);12-17,23H,1-11H2,(H,27,30)(H,29,31)(H,32,33);14-15,18H,2-13,21H2,1H3;1-4H,5H2,(H,11,12);1-4H2;2H,1H3;;4*1H2/q;;;;;;+1;;;;/p-1/t25-;23-;18-;;;;;;;;/m000......../s1.
What are the key properties of lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide?
lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide has a molecular weight of 1649.18 g/mol, XLogP of 12.31, 34 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl (2S)-2-amino-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;(2S)-2-(1H-indazole-6-carbonylamino)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;3H-isoindole-5-carboxylic acid;methanol;oxolane;sulfane;hydroxide is sourced from PubChem (CID 160541419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).