tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine

C55H64N8O4 — CID 157166783

IUPACtert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine
SMILESC.C.CC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(-c4ccc(COc5ccccc5)cc4)nc3n2)C1.c1ccc(OCc2ccc(-c3nc4nc(C5CCCNC5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C29H32N4O3.C24H24N4O.2CH4/c1-29(2,3)36-28(34)33-17-7-8-22(18-33)24-15-16-25-27(30-24)32-26(31-25)21-13-11-20(12-14-21)19-35-23-9-5-4-6-10-23;1-2-6-20(7-3-1)29-16-17-8-10-18(11-9-17)23-27-22-13-12-21(26-24(22)28-23)19-5-4-14-25-15-19;;/h4-6,9-16,22H,7-8,17-19H2,1-3H3,(H,30,31,32);1-3,6-13,19,25H,4-5,14-16H2,(H,26,27,28);2*1H4
InChIKeyAMZVBCXJRODLMV-UHFFFAOYSA-N
MW901.17 g/mol
LogP12.26
Rot. Bonds10

About tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine

tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 157166783) has the molecular formula C55H64N8O4 and a molecular weight of 901.17 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine
PubChem CID157166783
Molecular FormulaC55H64N8O4
Molecular Weight901.17 g/mol
Exact Mass900.51
IUPAC Nametert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine
SMILESC.C.CC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(-c4ccc(COc5ccccc5)cc4)nc3n2)C1.c1ccc(OCc2ccc(-c3nc4nc(C5CCCNC5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C29H32N4O3.C24H24N4O.2CH4/c1-29(2,3)36-28(34)33-17-7-8-22(18-33)24-15-16-25-27(30-24)32-26(31-25)21-13-11-20(12-14-21)19-35-23-9-5-4-6-10-23;1-2-6-20(7-3-1)29-16-17-8-10-18(11-9-17)23-27-22-13-12-21(26-24(22)28-23)19-5-4-14-25-15-19;;/h4-6,9-16,22H,7-8,17-19H2,1-3H3,(H,30,31,32);1-3,6-13,19,25H,4-5,14-16H2,(H,26,27,28);2*1H4
InChIKeyAMZVBCXJRODLMV-UHFFFAOYSA-N
XLogP12.26
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.17
LogP ≤ 512.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine with MolForge

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Related Compounds

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CID 90368196
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride
CID 160815155
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
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tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 25223091
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
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CID 57440165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine?
The IUPAC name of tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine (CID 157166783) is tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine is C.C.CC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(-c4ccc(COc5ccccc5)cc4)nc3n2)C1.c1ccc(OCc2ccc(-c3nc4nc(C5CCCNC5)ccc4[nH]3)cc2)cc1.
What is the InChIKey of tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine?
The InChIKey is AMZVBCXJRODLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C24H24N4O.2CH4/c1-29(2,3)36-28(34)33-17-7-8-22(18-33)24-15-16-25-27(30-24)32-26(31-25)21-13-11-20(12-14-21)19-35-23-9-5-4-6-10-23;1-2-6-20(7-3-1)29-16-17-8-10-18(11-9-17)23-27-22-13-12-21(26-24(22)28-23)19-5-4-14-25-15-19;;/h4-6,9-16,22H,7-8,17-19H2,1-3H3,(H,30,31,32);1-3,6-13,19,25H,4-5,14-16H2,(H,26,27,28);2*1H4.
What are the key properties of tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine?
tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 901.17 g/mol, XLogP of 12.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;2-[4-(phenoxymethyl)phenyl]-5-piperidin-3-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 157166783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).