CID 159235098

C149H178B3BrCl3K22N16NaO34S-2 — CID 159235098

IUPAC—
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.CCOC(=O)c1cc(Br)c2ccccc2n1.CCOC(=O)c1cc(Cc2ccc(OC)nc2)c2ccccc2n1.COc1ccc(C=O)cn1.COc1ccc(CCl)cn1.COc1ccc(CO)cn1.COc1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.COc1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.COc1ccc(Cc2cc(C(=O)O)nc3ccccc23)cn1.N[C@H]1CCOC[C@@H]1O.O=S([O-])Cl.[Cl-].[H-].[H-].[H-].[H-].[K+].[K+].[K+].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[Na+].[OH-]
InChIInChI=1S/2C22H23N3O4.C19H18N2O3.C18H22BNO4.C17H14N2O3.C12H24B2O4.C12H10BrNO2.C7H8ClNO.C7H9NO2.C7H7NO2.C5H11NO2.CH4.ClHO2S.ClH.22K.Na.H2O.4H/c2*1-28-21-7-6-14(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;1-3-24-19(22)17-11-14(15-6-4-5-7-16(15)21-17)10-13-8-9-18(23-2)20-12-13;1-6-22-16(21)15-11-13(12-9-7-8-10-14(12)20-15)19-23-17(2,3)18(4,5)24-19;1-22-16-7-6-11(10-18-16)8-12-9-15(17(20)21)19-14-5-3-2-4-13(12)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-16-12(15)11-7-9(13)8-5-3-4-6-10(8)14-11;1-10-7-3-2-6(4-8)5-9-7;2*1-10-7-3-2-6(5-9)4-8-7;6-4-1-2-8-3-5(4)7;;1-4(2)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-7,11-12,18,20,26H,8-10,13H2,1H3,(H,25,27);4-9,11-12H,3,10H2,1-2H3;7-11H,6H2,1-5H3;2-7,9-10H,8H2,1H3,(H,20,21);1-8H3;3-7H,2H2,1H3;2-3,5H,4H2,1H3;2-4,9H,5H2,1H3;2-5H,1H3;4-5,7H,1-3,6H2;1H4;(H,2,3);1H;;;;;;;;;;;;;;;;;;;;;;;;1H2;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;5*+1;;4*-1/p-3/t2*18-,20-;;;;;;;;;4-,5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00........0.............................../s1
InChIKeyUYQLJTIZHCHZGU-YBPYKLRDSA-K
MW3871.05 g/mol
LogP-2.81
Rot. Bonds31

About CID 159235098

CID 159235098 (PubChem CID 159235098) has the molecular formula C149H178B3BrCl3K22N16NaO34S-2 and a molecular weight of 3871.05 g/mol.

Molecular Properties

Compound NameCID 159235098
PubChem CID159235098
Molecular FormulaC149H178B3BrCl3K22N16NaO34S-2
Molecular Weight3871.05 g/mol
Exact Mass3864.29
IUPAC Name—
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.CCOC(=O)c1cc(Br)c2ccccc2n1.CCOC(=O)c1cc(Cc2ccc(OC)nc2)c2ccccc2n1.COc1ccc(C=O)cn1.COc1ccc(CCl)cn1.COc1ccc(CO)cn1.COc1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.COc1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.COc1ccc(Cc2cc(C(=O)O)nc3ccccc23)cn1.N[C@H]1CCOC[C@@H]1O.O=S([O-])Cl.[Cl-].[H-].[H-].[H-].[H-].[K+].[K+].[K+].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[Na+].[OH-]
InChIInChI=1S/2C22H23N3O4.C19H18N2O3.C18H22BNO4.C17H14N2O3.C12H24B2O4.C12H10BrNO2.C7H8ClNO.C7H9NO2.C7H7NO2.C5H11NO2.CH4.ClHO2S.ClH.22K.Na.H2O.4H/c2*1-28-21-7-6-14(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;1-3-24-19(22)17-11-14(15-6-4-5-7-16(15)21-17)10-13-8-9-18(23-2)20-12-13;1-6-22-16(21)15-11-13(12-9-7-8-10-14(12)20-15)19-23-17(2,3)18(4,5)24-19;1-22-16-7-6-11(10-18-16)8-12-9-15(17(20)21)19-14-5-3-2-4-13(12)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-16-12(15)11-7-9(13)8-5-3-4-6-10(8)14-11;1-10-7-3-2-6(4-8)5-9-7;2*1-10-7-3-2-6(5-9)4-8-7;6-4-1-2-8-3-5(4)7;;1-4(2)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-7,11-12,18,20,26H,8-10,13H2,1H3,(H,25,27);4-9,11-12H,3,10H2,1-2H3;7-11H,6H2,1-5H3;2-7,9-10H,8H2,1H3,(H,20,21);1-8H3;3-7H,2H2,1H3;2-3,5H,4H2,1H3;2-4,9H,5H2,1H3;2-5H,1H3;4-5,7H,1-3,6H2;1H4;(H,2,3);1H;;;;;;;;;;;;;;;;;;;;;;;;1H2;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;5*+1;;4*-1/p-3/t2*18-,20-;;;;;;;;;4-,5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00........0.............................../s1
InChIKeyUYQLJTIZHCHZGU-YBPYKLRDSA-K
XLogP-2.81
TPSA683.79 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds31
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003871.05
LogP ≤ 5-2.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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
CID 157450784
CID 157450784
sodium;(3R,4S)-4-aminooxan-3-ol;4-bromo-1,3-dimethylpyrazole;4-[4-(chloromethyl)phenyl]-1,3-dimethylpyrazole;deca-1,3,5,7,9-pentayne;[4-(1,3-dimethylpyrazol-4-yl)phenyl]methanol;4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-(3-hydroxyoxan-4-yl)-5-methylpyridine-2-carboxamide;4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-5-methylpyridine-2-carboxylic acid;ethyl 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-5-methylpyridine-2-carboxylate;ethyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;3-hydroxy-1,2-dihydrobenzotriazole;[4-(hydroxymethyl)phenyl]boronic acid;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;octahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-tritriacontayne;phosphanylphosphane;thionyl dichloride;hydroxide;hydrochloride
CID 161075854
5,8-difluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53307815
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]quinoline-2-carboxamide
CID 53307086
(2R)-2-acetamido-3-phenylpropanoic acid;(3R,4S)-4-aminooxan-3-ol;bis(2-[4-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione);2-bromo-1,3-thiazole;deca-1,3,5,7,9-pentayne;bis(dodeca-2,4,6,8,10-pentayne);ethyl 5-methyl-4-[[4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]pyridine-2-carboxylate;ethyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;ethyl 5-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-2-carboxylate;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;2-[4-(hydroxymethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-2-carboxamide;phosphane;tetradeca-1,3,5,7,9,11,13-heptayne;tribromophosphane;trideca-1,3,5,7,9,11-hexayne
CID 159300628
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
CID 53307455
N-[(3S,4R)-3-hydroxyoxan-4-yl]-2-methoxyquinoline-4-carboxamide
CID 91785243
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide
CID 53307897
5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-6-methyl-4-[(6-methyl-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 129017569
(E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one
CID 139380848
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767685

Frequently Asked Questions

What is the IUPAC name of CID 159235098?
The IUPAC name of CID 159235098 (CID 159235098) is not available.
What is the SMILES notation for CID 159235098?
The canonical SMILES for CID 159235098 is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.CCOC(=O)c1cc(Br)c2ccccc2n1.CCOC(=O)c1cc(Cc2ccc(OC)nc2)c2ccccc2n1.COc1ccc(C=O)cn1.COc1ccc(CCl)cn1.COc1ccc(CO)cn1.COc1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.COc1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.COc1ccc(Cc2cc(C(=O)O)nc3ccccc23)cn1.N[C@H]1CCOC[C@@H]1O.O=S([O-])Cl.[Cl-].[H-].[H-].[H-].[H-].[K+].[K+].[K+].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[Na+].[OH-].
What is the InChIKey of CID 159235098?
The InChIKey is UYQLJTIZHCHZGU-YBPYKLRDSA-K. The full InChI is InChI=1S/2C22H23N3O4.C19H18N2O3.C18H22BNO4.C17H14N2O3.C12H24B2O4.C12H10BrNO2.C7H8ClNO.C7H9NO2.C7H7NO2.C5H11NO2.CH4.ClHO2S.ClH.22K.Na.H2O.4H/c2*1-28-21-7-6-14(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;1-3-24-19(22)17-11-14(15-6-4-5-7-16(15)21-17)10-13-8-9-18(23-2)20-12-13;1-6-22-16(21)15-11-13(12-9-7-8-10-14(12)20-15)19-23-17(2,3)18(4,5)24-19;1-22-16-7-6-11(10-18-16)8-12-9-15(17(20)21)19-14-5-3-2-4-13(12)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-16-12(15)11-7-9(13)8-5-3-4-6-10(8)14-11;1-10-7-3-2-6(4-8)5-9-7;2*1-10-7-3-2-6(5-9)4-8-7;6-4-1-2-8-3-5(4)7;;1-4(2)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-7,11-12,18,20,26H,8-10,13H2,1H3,(H,25,27);4-9,11-12H,3,10H2,1-2H3;7-11H,6H2,1-5H3;2-7,9-10H,8H2,1H3,(H,20,21);1-8H3;3-7H,2H2,1H3;2-3,5H,4H2,1H3;2-4,9H,5H2,1H3;2-5H,1H3;4-5,7H,1-3,6H2;1H4;(H,2,3);1H;;;;;;;;;;;;;;;;;;;;;;;;1H2;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;5*+1;;4*-1/p-3/t2*18-,20-;;;;;;;;;4-,5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00........0.............................../s1.
What are the key properties of CID 159235098?
CID 159235098 has a molecular weight of 3871.05 g/mol, XLogP of -2.81, 31 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159235098 is sourced from PubChem (CID 159235098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).