1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine

C106H137BrN12O10 — CID 159467807

IUPAC1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.Cc1ccc(CBr)cc1.Cc1ccc(COc2ccc(-c3nc4ncc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C30H34N4O3.C25H26N4O.C15H24N4O2.C15H14O2.C8H9Br.C7H6O2.6CH4/c1-20-5-7-21(8-6-20)19-36-25-11-9-23(10-12-25)27-32-26-17-24(18-31-28(26)33-27)22-13-15-34(16-14-22)29(35)37-30(2,3)4;1-17-2-4-18(5-3-17)16-30-22-8-6-20(7-9-22)24-28-23-14-21(15-27-25(23)29-24)19-10-12-26-13-11-19;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;1-12-2-4-14(5-3-12)11-17-15-8-6-13(10-16)7-9-15;1-7-2-4-8(6-9)5-3-7;8-5-6-1-3-7(9)4-2-6;;;;;;/h5-12,17-18,22H,13-16,19H2,1-4H3,(H,31,32,33);2-9,14-15,19,26H,10-13,16H2,1H3,(H,27,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,9H;6*1H4
InChIKeyLVKJERKIURIIGV-UHFFFAOYSA-N
MW1819.24 g/mol
LogP25.26
Rot. Bonds17

About 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine

1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 159467807) has the molecular formula C106H137BrN12O10 and a molecular weight of 1819.24 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
PubChem CID159467807
Molecular FormulaC106H137BrN12O10
Molecular Weight1819.24 g/mol
Exact Mass1816.98
IUPAC Name1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.Cc1ccc(CBr)cc1.Cc1ccc(COc2ccc(-c3nc4ncc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C30H34N4O3.C25H26N4O.C15H24N4O2.C15H14O2.C8H9Br.C7H6O2.6CH4/c1-20-5-7-21(8-6-20)19-36-25-11-9-23(10-12-25)27-32-26-17-24(18-31-28(26)33-27)22-13-15-34(16-14-22)29(35)37-30(2,3)4;1-17-2-4-18(5-3-17)16-30-22-8-6-20(7-9-22)24-28-23-14-21(15-27-25(23)29-24)19-10-12-26-13-11-19;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;1-12-2-4-14(5-3-12)11-17-15-8-6-13(10-16)7-9-15;1-7-2-4-8(6-9)5-3-7;8-5-6-1-3-7(9)4-2-6;;;;;;/h5-12,17-18,22H,13-16,19H2,1-4H3,(H,31,32,33);2-9,14-15,19,26H,10-13,16H2,1H3,(H,27,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,9H;6*1H4
InChIKeyLVKJERKIURIIGV-UHFFFAOYSA-N
XLogP25.26
TPSA301.24 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001819.24
LogP ≤ 525.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine with MolForge

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Related Compounds

tetracesium;1H-benzimidazol-2-yl-[4-[[3-(4-hydroxy-4-methylcyclohexyl)-2-pyridinyl]oxy]phenyl]methanone;bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);1H-benzimidazol-2-yl-[4-[[3-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]oxy]phenyl]methanone;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol;4-(2-fluoro-3-pyridinyl)-1-(trifluoromethyl)cyclohexan-1-ol;hydride;oxido formate
CID 158661985
tetracesium;bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1H-benzimidazol-2-yl-[4-[[3-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]oxy]phenyl]methanone);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;bis(4-(2-fluoro-3-pyridinyl)-1-(trifluoromethyl)cyclohexan-1-ol);hydride;methane;oxido formate
CID 160133910
tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170734390
[1-[2-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174182298
dicesium;1H-benzimidazol-2-yl-[4-[[3-(4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol;hydride;oxido formate
CID 157414398
3-bromo-4-phenylmethoxybenzaldehyde;2-(3-bromo-4-phenylmethoxyphenyl)-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;methane
CID 157451753
[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine
CID 157489112
dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(1-oxaspiro[3.5]nonan-7-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(1-oxaspiro[3.5]nonan-7-yl)pyridine;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate
CID 157637820
tetracesium;1H-benzimidazol-2-yl-[4-[[3-[(4S)-4-ethyl-4-hydroxycyclohexen-1-yl]-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone;bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;methane;oxido formate
CID 157733329
2-Bromo-1-(4-hydroxyphenyl)ethanone;bis(carbon dioxide);ethyl 4-aminobenzoate;4-[3-(4-ethylanilino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenol;3-(4-ethylphenyl)-1-(4-hydroxyphenyl)propan-1-one;4-[[2-(4-hydroxyphenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid;methane;3-methylpyridin-2-amine
CID 157752148
tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;2-[4-(phenoxymethyl)phenyl]-6-piperidin-3-yl-1H-imidazo[4,5-b]pyridine
CID 157784998
Tert-butyl 4-[(3-amino-4-naphthalen-2-yl-2-pyridinyl)amino]piperidine-1-carboxylate;4-hydroxybenzaldehyde;4-(7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridin-2-yl)phenol
CID 157842442

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine (CID 159467807) is 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.Cc1ccc(CBr)cc1.Cc1ccc(COc2ccc(-c3nc4ncc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The InChIKey is LVKJERKIURIIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3.C25H26N4O.C15H24N4O2.C15H14O2.C8H9Br.C7H6O2.6CH4/c1-20-5-7-21(8-6-20)19-36-25-11-9-23(10-12-25)27-32-26-17-24(18-31-28(26)33-27)22-13-15-34(16-14-22)29(35)37-30(2,3)4;1-17-2-4-18(5-3-17)16-30-22-8-6-20(7-9-22)24-28-23-14-21(15-27-25(23)29-24)19-10-12-26-13-11-19;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;1-12-2-4-14(5-3-12)11-17-15-8-6-13(10-16)7-9-15;1-7-2-4-8(6-9)5-3-7;8-5-6-1-3-7(9)4-2-6;;;;;;/h5-12,17-18,22H,13-16,19H2,1-4H3,(H,31,32,33);2-9,14-15,19,26H,10-13,16H2,1H3,(H,27,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,9H;6*1H4.
What are the key properties of 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 1819.24 g/mol, XLogP of 25.26, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 159467807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).