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

C59H62BrN9O4 — CID 158233494

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.c1ccc(COc2ccc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)cc2-c2cccnc2)cc1
InChIInChI=1S/C29H31BrN4O3.C29H27N5O.CH4/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;1-2-5-20(6-3-1)19-35-27-9-8-22(15-25(27)23-7-4-12-31-17-23)28-33-26-16-24(18-32-29(26)34-28)21-10-13-30-14-11-21;/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33);1-9,12,15-18,21,30H,10-11,13-14,19H2,(H,32,33,34);1H4
InChIKeyGERCJRUIQMWZRI-UHFFFAOYSA-N
MW1041.11 g/mol
LogP13.45
Rot. Bonds11

About 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

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 (PubChem CID 158233494) has the molecular formula C59H62BrN9O4 and a molecular weight of 1041.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158233494
Molecular FormulaC59H62BrN9O4
Molecular Weight1041.11 g/mol
Exact Mass1039.41
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.c1ccc(COc2ccc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)cc2-c2cccnc2)cc1
InChIInChI=1S/C29H31BrN4O3.C29H27N5O.CH4/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;1-2-5-20(6-3-1)19-35-27-9-8-22(15-25(27)23-7-4-12-31-17-23)28-33-26-16-24(18-32-29(26)34-28)21-10-13-30-14-11-21;/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33);1-9,12,15-18,21,30H,10-11,13-14,19H2,(H,32,33,34);1H4
InChIKeyGERCJRUIQMWZRI-UHFFFAOYSA-N
XLogP13.45
TPSA156.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.11
LogP ≤ 513.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-(4-(Benzyloxy)-3-bromophenyl)-6-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridine
CID 90356809
2-(4-(benzyloxy)-3-(pyridin-3-yl)phenyl)-6-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridine
CID 90368167
7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 161267811
tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 66837272
6-bromo-2-[4-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine
CID 69215492
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]cyclopentanamine;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-4-phenylpiperidin-4-ol
CID 69708609
1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl-cyclopentylamino]ethyl]-4-phenylpiperidin-4-ol
CID 69708611
2-[4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperazin-1-yl]ethanol;1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-4-ol
CID 69708707
2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-(pyridin-3-ylmethyl)ethanamine;2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-(pyridin-4-ylmethyl)ethanamine
CID 69709417
1,2-bis[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)hydrazine
CID 69709419
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-morpholin-4-ylethanamine;2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine
CID 69719103
1,2-bis[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-[(2-methoxyphenyl)methyl]-2-(2-morpholin-4-ylethyl)hydrazine
CID 69719104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)c(Br)c4)[nH]c3c2)CC1.c1ccc(COc2ccc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)cc2-c2cccnc2)cc1.
What is the InChIKey of 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?
The InChIKey is GERCJRUIQMWZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O3.C29H27N5O.CH4/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;1-2-5-20(6-3-1)19-35-27-9-8-22(15-25(27)23-7-4-12-31-17-23)28-33-26-16-24(18-32-29(26)34-28)21-10-13-30-14-11-21;/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,31,32,33);1-9,12,15-18,21,30H,10-11,13-14,19H2,(H,32,33,34);1H4.
What are the key properties of 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?
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 has a molecular weight of 1041.11 g/mol, XLogP of 13.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158233494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).