lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide

C102H108F9LiN16O15 — CID 158815648

IUPAClithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide
SMILESCC(C)(C)OC(=O)N1CCc2cc(CO)ccc2C1.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3O)n2)c1C(F)(F)F.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)n2)c1C(F)(F)F.Cc1ccc(OCc2ccc3c(c2)CCNC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.[Li+].[OH-]
InChIInChI=1S/C29H27F3N4O3.C27H23F3N4O3.C19H16F3N3O3.C15H21NO3.C12H20N4O2.Li.H2O/c1-3-38-28(37)23-16-34-36(27(23)29(30,31)32)26-6-4-5-24(35-26)22-13-18(2)7-10-25(22)39-17-19-8-9-21-15-33-12-11-20(21)14-19;1-16-5-8-23(37-15-17-6-7-19-13-31-10-9-18(19)12-17)20(11-16)22-3-2-4-24(33-22)34-25(27(28,29)30)21(14-32-34)26(35)36;1-3-28-18(27)13-10-23-25(17(13)19(20,21)22)16-6-4-5-14(24-16)12-9-11(2)7-8-15(12)26;1-15(2,3)19-14(18)16-7-6-12-8-11(10-17)4-5-13(12)9-16;17-11(15-7-3-1-4-8-15)13-14-12(18)16-9-5-2-6-10-16;;/h4-10,13-14,16,33H,3,11-12,15,17H2,1-2H3;2-8,11-12,14,31H,9-10,13,15H2,1H3,(H,35,36);4-10,26H,3H2,1-2H3;4-5,8,17H,6-7,9-10H2,1-3H3;1-10H2;;1H2/q;;;;;+1;/p-1
InChIKeyIVFRQLBEAZJFPW-UHFFFAOYSA-M
MW1976.01 g/mol
LogP16.94
Rot. Bonds18

About lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide

lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide (PubChem CID 158815648) has the molecular formula C102H108F9LiN16O15 and a molecular weight of 1976.01 g/mol. Its IUPAC name is lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide.

Molecular Properties

Compound Namelithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide
PubChem CID158815648
Molecular FormulaC102H108F9LiN16O15
Molecular Weight1976.01 g/mol
Exact Mass1974.82
IUPAC Namelithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide
SMILESCC(C)(C)OC(=O)N1CCc2cc(CO)ccc2C1.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3O)n2)c1C(F)(F)F.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)n2)c1C(F)(F)F.Cc1ccc(OCc2ccc3c(c2)CCNC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.[Li+].[OH-]
InChIInChI=1S/C29H27F3N4O3.C27H23F3N4O3.C19H16F3N3O3.C15H21NO3.C12H20N4O2.Li.H2O/c1-3-38-28(37)23-16-34-36(27(23)29(30,31)32)26-6-4-5-24(35-26)22-13-18(2)7-10-25(22)39-17-19-8-9-21-15-33-12-11-20(21)14-19;1-16-5-8-23(37-15-17-6-7-19-13-31-10-9-18(19)12-17)20(11-16)22-3-2-4-24(33-22)34-25(27(28,29)30)21(14-32-34)26(35)36;1-3-28-18(27)13-10-23-25(17(13)19(20,21)22)16-6-4-5-14(24-16)12-9-11(2)7-8-15(12)26;1-15(2,3)19-14(18)16-7-6-12-8-11(10-17)4-5-13(12)9-16;17-11(15-7-3-1-4-8-15)13-14-12(18)16-9-5-2-6-10-16;;/h4-10,13-14,16,33H,3,11-12,15,17H2,1-2H3;2-8,11-12,14,31H,9-10,13,15H2,1H3,(H,35,36);4-10,26H,3H2,1-2H3;4-5,8,17H,6-7,9-10H2,1-3H3;1-10H2;;1H2/q;;;;;+1;/p-1
InChIKeyIVFRQLBEAZJFPW-UHFFFAOYSA-M
XLogP16.94
TPSA389.89 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.01
LogP ≤ 516.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide with MolForge

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Related Compounds

1-[6-[2-[[4-[1-(Dimethylcarbamoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3-fluorophenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59451960
1-[6-[2-[[4-(1-Ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59451977
1-[6-[4-Fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59451998
1-(6-(2-((4-(1-(Methoxycarbonyl)piperidin-4-yl)-2-(trifluoromethyl)benzyl)-oxy)phenyl)pyridin-2-yl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid
CID 59452019
1-[6-[5-Methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452022
1-[6-[2-[[4-(1-Methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452045
1-(6-(2-((4-(1-((Dimethylamino)carbonyl)piperidin-4-yl)benzyl)oxy)-5-methylphenyl)pyridin-2-yl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid
CID 59452049
1-[6-[2-[[4-[1-(Diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452069
1-[6-[2-[[4-[1-(Ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452078
1-[6-[2-[[4-(1-Ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452104
1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66546080
1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66546456

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide?
The IUPAC name of lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide (CID 158815648) is lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide.
What is the SMILES notation for lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide?
The canonical SMILES for lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide is CC(C)(C)OC(=O)N1CCc2cc(CO)ccc2C1.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3O)n2)c1C(F)(F)F.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)n2)c1C(F)(F)F.Cc1ccc(OCc2ccc3c(c2)CCNC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide?
The InChIKey is IVFRQLBEAZJFPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27F3N4O3.C27H23F3N4O3.C19H16F3N3O3.C15H21NO3.C12H20N4O2.Li.H2O/c1-3-38-28(37)23-16-34-36(27(23)29(30,31)32)26-6-4-5-24(35-26)22-13-18(2)7-10-25(22)39-17-19-8-9-21-15-33-12-11-20(21)14-19;1-16-5-8-23(37-15-17-6-7-19-13-31-10-9-18(19)12-17)20(11-16)22-3-2-4-24(33-22)34-25(27(28,29)30)21(14-32-34)26(35)36;1-3-28-18(27)13-10-23-25(17(13)19(20,21)22)16-6-4-5-14(24-16)12-9-11(2)7-8-15(12)26;1-15(2,3)19-14(18)16-7-6-12-8-11(10-17)4-5-13(12)9-16;17-11(15-7-3-1-4-8-15)13-14-12(18)16-9-5-2-6-10-16;;/h4-10,13-14,16,33H,3,11-12,15,17H2,1-2H3;2-8,11-12,14,31H,9-10,13,15H2,1H3,(H,35,36);4-10,26H,3H2,1-2H3;4-5,8,17H,6-7,9-10H2,1-3H3;1-10H2;;1H2/q;;;;;+1;/p-1.
What are the key properties of lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide?
lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide has a molecular weight of 1976.01 g/mol, XLogP of 16.94, 18 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;N-(piperidine-1-carbonylimino)piperidine-1-carboxamide;hydroxide is sourced from PubChem (CID 158815648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).