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

C92H105BBr2N10O10 — CID 157344094

IUPAC4-[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
SMILESCN1CCC(=C(Br)c2ccc(C(=O)N(C)CCO)cc2)CC1.CN1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.OB(O)c1cccc2cccnc12
InChIInChI=1S/2C26H29N3O2.C17H23BrN2O2.C14H16BrNO2.C9H8BNO2/c2*1-28-15-12-20(13-16-28)24(23-7-3-5-21-6-4-14-27-25(21)23)19-8-10-22(11-9-19)26(31)29(2)17-18-30;1-19-9-7-14(8-10-19)16(18)13-3-5-15(6-4-13)17(22)20(2)11-12-21;1-16-8-6-11(7-9-16)13(15)10-2-4-12(5-3-10)14(17)18;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h2*3-11,14,30H,12-13,15-18H2,1-2H3;3-6,21H,7-12H2,1-2H3;2-5H,6-9H2,1H3,(H,17,18);1-6,12-13H
InChIKeyBGTCHWQFUJWFQC-UHFFFAOYSA-N
MW1681.53 g/mol
LogP13.37
Rot. Bonds17

About 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

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 (PubChem CID 157344094) has the molecular formula C92H105BBr2N10O10 and a molecular weight of 1681.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID157344094
Molecular FormulaC92H105BBr2N10O10
Molecular Weight1681.53 g/mol
Exact Mass1678.65
IUPAC Name4-[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
SMILESCN1CCC(=C(Br)c2ccc(C(=O)N(C)CCO)cc2)CC1.CN1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.OB(O)c1cccc2cccnc12
InChIInChI=1S/2C26H29N3O2.C17H23BrN2O2.C14H16BrNO2.C9H8BNO2/c2*1-28-15-12-20(13-16-28)24(23-7-3-5-21-6-4-14-27-25(21)23)19-8-10-22(11-9-19)26(31)29(2)17-18-30;1-19-9-7-14(8-10-19)16(18)13-3-5-15(6-4-13)17(22)20(2)11-12-21;1-16-8-6-11(7-9-16)13(15)10-2-4-12(5-3-10)14(17)18;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h2*3-11,14,30H,12-13,15-18H2,1-2H3;3-6,21H,7-12H2,1-2H3;2-5H,6-9H2,1H3,(H,17,18);1-6,12-13H
InChIKeyBGTCHWQFUJWFQC-UHFFFAOYSA-N
XLogP13.37
TPSA251.01 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001681.53
LogP ≤ 513.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Naphthalene-1,4,5,8-tetracarboxylic acid;quinoline
CID 139144909
2-[13-(2-Carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)
CID 139194492
Bis(1-[4-[hydroxy-(3-methylphenyl)-(1-methylpiperidin-4-yl)methyl]phenyl]ethanone);1-[4-[hydroxy-(1-methylpiperidin-4-yl)-quinolin-8-ylmethyl]phenyl]ethanone;1-[4-[hydroxy-phenyl-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethanone
CID 90911530
(S)-(-)-Ketoprofen cinchonidine
CID 131717639
4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde
CID 157214970
Magnesium;3-benzylquinoline-4-carbaldehyde;(3-benzylquinolin-4-yl)methanol;3-bromoquinoline;ethane;methanidylbenzene;methyl 3-benzylquinoline-4-carboxylate;methyl 3-bromoquinoline-4-carboxylate;chloride
CID 157228993
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
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);N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde
CID 157722864
Acetaldehyde;2-bromopyridine;2-bromopyridine-4-carbaldehyde;ethane;bis([4-(hydroxymethyl)phenyl]boronic acid);4-pyridin-2-ylbenzaldehyde;bis((4-pyridin-2-ylphenyl)methanol)
CID 157734109
CID 157776150
CID 157776150
8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide;2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;ethane;selenium dioxide
CID 157943384
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(=C(Br)c2ccc(C(=O)N(C)CCO)cc2)CC1.CN1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.OB(O)c1cccc2cccnc12.
What is the InChIKey of 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?
The InChIKey is BGTCHWQFUJWFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29N3O2.C17H23BrN2O2.C14H16BrNO2.C9H8BNO2/c2*1-28-15-12-20(13-16-28)24(23-7-3-5-21-6-4-14-27-25(21)23)19-8-10-22(11-9-19)26(31)29(2)17-18-30;1-19-9-7-14(8-10-19)16(18)13-3-5-15(6-4-13)17(22)20(2)11-12-21;1-16-8-6-11(7-9-16)13(15)10-2-4-12(5-3-10)14(17)18;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h2*3-11,14,30H,12-13,15-18H2,1-2H3;3-6,21H,7-12H2,1-2H3;2-5H,6-9H2,1H3,(H,17,18);1-6,12-13H.
What are the key properties of 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?
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 has a molecular weight of 1681.53 g/mol, XLogP of 13.37, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157344094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).