sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide

C74H77BBrN8NaO12 — CID 158777998

IUPACsodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide
SMILESBrc1ccccn1.COC(=O)c1cccc(-c2ccccn2)c1.COC(=O)c1cccc(B(O)O)c1.NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1.O=C(O)c1cccc(-c2ccccn2)c1.[Na+].[OH-]
InChIInChI=1S/C24H25N3O2.C13H11NO2.C12H18N2O.C12H9NO2.C8H9BO4.C5H4BrN.Na.H2O/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23;1-16-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14-12;13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14;14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-13-8(10)6-3-2-4-7(5-6)9(11)12;6-5-3-1-2-4-7-5;;/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29);2-9H,1H3;1-4,12,15H,5-9,13H2;1-8H,(H,14,15);2-5,11-12H,1H3;1-4H;;1H2/q;;;;;;+1;/p-1
InChIKeyIQSGEDBMWRYJFO-UHFFFAOYSA-M
MW1384.18 g/mol
LogP6.07
Rot. Bonds15

About sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide

sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide (PubChem CID 158777998) has the molecular formula C74H77BBrN8NaO12 and a molecular weight of 1384.18 g/mol. Its IUPAC name is sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide
PubChem CID158777998
Molecular FormulaC74H77BBrN8NaO12
Molecular Weight1384.18 g/mol
Exact Mass1382.48
IUPAC Namesodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide
SMILESBrc1ccccn1.COC(=O)c1cccc(-c2ccccn2)c1.COC(=O)c1cccc(B(O)O)c1.NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1.O=C(O)c1cccc(-c2ccccn2)c1.[Na+].[OH-]
InChIInChI=1S/C24H25N3O2.C13H11NO2.C12H18N2O.C12H9NO2.C8H9BO4.C5H4BrN.Na.H2O/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23;1-16-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14-12;13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14;14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-13-8(10)6-3-2-4-7(5-6)9(11)12;6-5-3-1-2-4-7-5;;/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29);2-9H,1H3;1-4,12,15H,5-9,13H2;1-8H,(H,14,15);2-5,11-12H,1H3;1-4H;;1H2/q;;;;;;+1;/p-1
InChIKeyIQSGEDBMWRYJFO-UHFFFAOYSA-M
XLogP6.07
TPSA313.98 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001384.18
LogP ≤ 56.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide with MolForge

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Related Compounds

4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;bis(N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide);quinolin-8-ylboronic acid
CID 157344094
tert-butyl 4-[6-(2-hydroxypropan-2-yl)quinolin-4-yl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(4-cyclohexylquinolin-6-yl)propan-2-ol;methyl 4-bromoquinoline-6-carboxylate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinoline-6-carboxylate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinoline-6-carboxylate
CID 157715227
N,N-diethyl-4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;pentane
CID 158140992
[4-(aminomethyl)phenyl]boronic acid;3-[4-(aminomethyl)phenyl]-2-phenyl-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide;tert-butyl N-[[4-[3-phenyl-7-(2-pyridin-3-ylethylcarbamoyl)quinoxalin-2-yl]phenyl]methyl]carbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoxaline-6-carboxylate;3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid;hydrochloride
CID 158377136
[3-(Aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride
CID 158398581
3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide
CID 159025947
sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide
CID 159799785
lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methane;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide
CID 160070109
Carbon dioxide;bis(methyl 6-[bromo(phenyl)methyl]pyridine-2-carboxylate);methyl 6-formylpyridine-2-carboxylate;methyl 6-[hydroxy(phenyl)methyl]pyridine-2-carboxylate;methyl 6-[[16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-phenylmethyl]pyridine-2-carboxylate;methyl 3-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)benzoate;phenylboronic acid;3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid
CID 160135262
1-[(2S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid
CID 160832361
1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid
CID 160832362
3-N-methyl-3-N-(3-morpholin-4-ylpropyl)-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 161093713

Frequently Asked Questions

What is the IUPAC name of sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide?
The IUPAC name of sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide (CID 158777998) is sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide.
What is the SMILES notation for sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide?
The canonical SMILES for sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide is Brc1ccccn1.COC(=O)c1cccc(-c2ccccn2)c1.COC(=O)c1cccc(B(O)O)c1.NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1.O=C(O)c1cccc(-c2ccccn2)c1.[Na+].[OH-].
What is the InChIKey of sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide?
The InChIKey is IQSGEDBMWRYJFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N3O2.C13H11NO2.C12H18N2O.C12H9NO2.C8H9BO4.C5H4BrN.Na.H2O/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23;1-16-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14-12;13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14;14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-13-8(10)6-3-2-4-7(5-6)9(11)12;6-5-3-1-2-4-7-5;;/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29);2-9H,1H3;1-4,12,15H,5-9,13H2;1-8H,(H,14,15);2-5,11-12H,1H3;1-4H;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide?
sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide has a molecular weight of 1384.18 g/mol, XLogP of 6.07, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide is sourced from PubChem (CID 158777998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).