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

C85H101Br3N12O8 — CID 157451753

IUPAC3-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
SMILESBrc1cc(-c2nc3ncc(C4CCNCC4)cc3[nH]2)ccc1OCc1ccccc1.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.O=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C29H31BrN4O3.C24H23BrN4O.C15H24N4O2.C14H11BrO2.3CH4/c1-29(2,3)37-28(35)34-13-11-20(12-14-34)22-16-24-27(31-17-22)33-26(32-24)21-9-10-25(23(30)15-21)36-18-19-7-5-4-6-8-19;25-20-12-18(6-7-22(20)30-15-16-4-2-1-3-5-16)23-28-21-13-19(14-27-24(21)29-23)17-8-10-26-11-9-17;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11;;;/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33);1-7,12-14,17,26H,8-11,15H2,(H,27,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);1-9H,10H2;3*1H4
InChIKeyBSWOTJLXNJMUEL-UHFFFAOYSA-N
MW1658.53 g/mol
LogP20.62
Rot. Bonds15

About 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

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 (PubChem CID 157451753) has the molecular formula C85H101Br3N12O8 and a molecular weight of 1658.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID157451753
Molecular FormulaC85H101Br3N12O8
Molecular Weight1658.53 g/mol
Exact Mass1654.54
IUPAC Name3-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
SMILESBrc1cc(-c2nc3ncc(C4CCNCC4)cc3[nH]2)ccc1OCc1ccccc1.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.O=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C29H31BrN4O3.C24H23BrN4O.C15H24N4O2.C14H11BrO2.3CH4/c1-29(2,3)37-28(35)34-13-11-20(12-14-34)22-16-24-27(31-17-22)33-26(32-24)21-9-10-25(23(30)15-21)36-18-19-7-5-4-6-8-19;25-20-12-18(6-7-22(20)30-15-16-4-2-1-3-5-16)23-28-21-13-19(14-27-24(21)29-23)17-8-10-26-11-9-17;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11;;;/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33);1-7,12-14,17,26H,8-11,15H2,(H,27,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);1-9H,10H2;3*1H4
InChIKeyBSWOTJLXNJMUEL-UHFFFAOYSA-N
XLogP20.62
TPSA263.94 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.53
LogP ≤ 520.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;1-[4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperazin-1-yl]ethanone
CID 87958366
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(1H-imidazol-5-yl)ethanamine;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidine-3-carboxamide;6-bromo-2-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine
CID 87963498
tert-Butyl 4-(2-(4-(benzyloxy)-3-bromophenyl)-3H-imidazo[4,5-b]pyridin-6-yl)piperidine-1-carboxylate
CID 90368125
1H-benzimidazol-2-yl-[4-[[3-(dimethylamino)-2-pyridinyl]oxy]phenyl]methanone;[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-[1-(oxan-2-yl)benzimidazol-2-yl]methanone;methane;propane
CID 157461980
[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
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
CID 158233494
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;methane;2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
CID 158401864
tert-butyl 4-[(3-bromo-4-methoxybenzoyl)amino]piperidine-1-carboxylate;iodoform;4-methoxy-N-piperidin-4-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 158467953
1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole
CID 158563743
azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-yl-7H-pyrrolo[3,4-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158680120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cc(-c2nc3ncc(C4CCNCC4)cc3[nH]2)ccc1OCc1ccccc1.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.O=Cc1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 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?
The InChIKey is BSWOTJLXNJMUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O3.C24H23BrN4O.C15H24N4O2.C14H11BrO2.3CH4/c1-29(2,3)37-28(35)34-13-11-20(12-14-34)22-16-24-27(31-17-22)33-26(32-24)21-9-10-25(23(30)15-21)36-18-19-7-5-4-6-8-19;25-20-12-18(6-7-22(20)30-15-16-4-2-1-3-5-16)23-28-21-13-19(14-27-24(21)29-23)17-8-10-26-11-9-17;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11;;;/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33);1-7,12-14,17,26H,8-11,15H2,(H,27,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);1-9H,10H2;3*1H4.
What are the key properties of 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?
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 has a molecular weight of 1658.53 g/mol, XLogP of 20.62, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157451753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).