lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide

C90H98LiN11O10 — CID 158699916

IUPAClithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide
SMILESC.COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)OC(C)(C)C)CC3.COC(=O)c1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.N#Cc1ccc(CN2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)CN(Cc3ccccc3)CC5)CC2)cc1.O=C(O)c1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.[Li+].[OH-]
InChIInChI=1S/C32H33N5O.C20H20N2O2.C19H18N2O2.C18H22N2O4.CH4.Li.H2O/c33-19-23-6-8-25(9-7-23)20-36-15-12-27(13-16-36)34-32(38)26-10-11-30-28(18-26)29-22-37(17-14-31(29)35-30)21-24-4-2-1-3-5-24;1-24-20(23)15-7-8-18-16(11-15)17-13-22(10-9-19(17)21-18)12-14-5-3-2-4-6-14;22-19(23)14-6-7-17-15(10-14)16-12-21(9-8-18(16)20-17)11-13-4-2-1-3-5-13;1-18(2,3)24-17(22)20-8-7-15-13(10-20)12-9-11(16(21)23-4)5-6-14(12)19-15;;;/h1-11,18,27,35H,12-17,20-22H2,(H,34,38);2-8,11,21H,9-10,12-13H2,1H3;1-7,10,20H,8-9,11-12H2,(H,22,23);5-6,9,19H,7-8,10H2,1-4H3;1H4;;1H2/q;;;;;+1;/p-1
InChIKeyIHKICQYUYWFATK-UHFFFAOYSA-M
MW1500.78 g/mol
LogP12.64
Rot. Bonds13

About lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide

lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide (PubChem CID 158699916) has the molecular formula C90H98LiN11O10 and a molecular weight of 1500.78 g/mol. Its IUPAC name is lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide
PubChem CID158699916
Molecular FormulaC90H98LiN11O10
Molecular Weight1500.78 g/mol
Exact Mass1499.77
IUPAC Namelithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide
SMILESC.COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)OC(C)(C)C)CC3.COC(=O)c1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.N#Cc1ccc(CN2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)CN(Cc3ccccc3)CC5)CC2)cc1.O=C(O)c1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.[Li+].[OH-]
InChIInChI=1S/C32H33N5O.C20H20N2O2.C19H18N2O2.C18H22N2O4.CH4.Li.H2O/c33-19-23-6-8-25(9-7-23)20-36-15-12-27(13-16-36)34-32(38)26-10-11-30-28(18-26)29-22-37(17-14-31(29)35-30)21-24-4-2-1-3-5-24;1-24-20(23)15-7-8-18-16(11-15)17-13-22(10-9-19(17)21-18)12-14-5-3-2-4-6-14;22-19(23)14-6-7-17-15(10-14)16-12-21(9-8-18(16)20-17)11-13-4-2-1-3-5-13;1-18(2,3)24-17(22)20-8-7-15-13(10-20)12-9-11(16(21)23-4)5-6-14(12)19-15;;;/h1-11,18,27,35H,12-17,20-22H2,(H,34,38);2-8,11,21H,9-10,12-13H2,1H3;1-7,10,20H,8-9,11-12H2,(H,22,23);5-6,9,19H,7-8,10H2,1-4H3;1H4;;1H2/q;;;;;+1;/p-1
InChIKeyIHKICQYUYWFATK-UHFFFAOYSA-M
XLogP12.64
TPSA278.45 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001500.78
LogP ≤ 512.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide with MolForge

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Related Compounds

lithium;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydroindeno[1,2-c]pyridine-2,8-dicarboxylate;N-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide;methane;methyl 5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid;hydroxide
CID 158666744
CID 157236711
CID 157236711
disodium;tert-butyl 5-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydride;hydroperoxy-oxido-oxophosphanium;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-oxo-1H-quinolin-3-yl)indole-5-carboxylic acid;3-[5-(piperazine-1-carbonyl)-1H-indol-2-yl]-1H-quinolin-2-one;chlorite
CID 157373852
Tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 157513888
Tert-butyl 8-(4-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 157587091
4-[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;1-[3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-yl-1,4-diazepan-1-yl)ethyl]piperidin-4-amine;methyl 2-[3-[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperidin-1-yl]phenyl]-1H-indole-5-carboxylate
CID 157926645
2-amino-3-(1H-indol-3-yl)propanoic acid;benzoyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;formaldehyde;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 158021613
(4-Methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 158068429
diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid
CID 158153634
benzyl 8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;tert-butyl 4-[[2-[(4-carbamoylphenyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carbonyl]amino]piperidine-1-carboxylate;2-[(4-carbamoylphenyl)methyl]-N-(1-cyclohexylpiperidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;ethane;methane
CID 158390255
Tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid
CID 158423657
bis(4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid);methyl 3-(1H-indol-3-yl)-2-[[2-[4-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate;bis(2-pyridin-2-ylpyridine);ruthenium
CID 158480461

Frequently Asked Questions

What is the IUPAC name of lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide?
The IUPAC name of lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide (CID 158699916) is lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide.
What is the SMILES notation for lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide?
The canonical SMILES for lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide is C.COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)OC(C)(C)C)CC3.COC(=O)c1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.N#Cc1ccc(CN2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)CN(Cc3ccccc3)CC5)CC2)cc1.O=C(O)c1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.[Li+].[OH-].
What is the InChIKey of lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide?
The InChIKey is IHKICQYUYWFATK-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H33N5O.C20H20N2O2.C19H18N2O2.C18H22N2O4.CH4.Li.H2O/c33-19-23-6-8-25(9-7-23)20-36-15-12-27(13-16-36)34-32(38)26-10-11-30-28(18-26)29-22-37(17-14-31(29)35-30)21-24-4-2-1-3-5-24;1-24-20(23)15-7-8-18-16(11-15)17-13-22(10-9-19(17)21-18)12-14-5-3-2-4-6-14;22-19(23)14-6-7-17-15(10-14)16-12-21(9-8-18(16)20-17)11-13-4-2-1-3-5-13;1-18(2,3)24-17(22)20-8-7-15-13(10-20)12-9-11(16(21)23-4)5-6-14(12)19-15;;;/h1-11,18,27,35H,12-17,20-22H2,(H,34,38);2-8,11,21H,9-10,12-13H2,1H3;1-7,10,20H,8-9,11-12H2,(H,22,23);5-6,9,19H,7-8,10H2,1-4H3;1H4;;1H2/q;;;;;+1;/p-1.
What are the key properties of lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide?
lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide has a molecular weight of 1500.78 g/mol, XLogP of 12.64, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-benzyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylate;methane;methyl 2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate;hydroxide is sourced from PubChem (CID 158699916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).