methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine

C49H51BN8O3 — CID 161138977

IUPACmethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
SMILESCB(O)N1CCC(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.c1ccc(COc2ccc(-c3nc4nc(C5CCNCC5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C25H27BN4O2.C24H24N4O/c1-26(31)30-15-13-19(14-16-30)22-11-12-23-25(27-22)29-24(28-23)20-7-9-21(10-8-20)32-17-18-5-3-2-4-6-18;1-2-4-17(5-3-1)16-29-20-8-6-19(7-9-20)23-27-22-11-10-21(26-24(22)28-23)18-12-14-25-15-13-18/h2-12,19,31H,13-17H2,1H3,(H,27,28,29);1-11,18,25H,12-16H2,(H,26,27,28)
InChIKeyUNEINSXQOKWRPD-UHFFFAOYSA-N
MW810.81 g/mol
LogP9.16
Rot. Bonds11

About methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine

methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 161138977) has the molecular formula C49H51BN8O3 and a molecular weight of 810.81 g/mol. Its IUPAC name is methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Namemethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
PubChem CID161138977
Molecular FormulaC49H51BN8O3
Molecular Weight810.81 g/mol
Exact Mass810.42
IUPAC Namemethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
SMILESCB(O)N1CCC(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.c1ccc(COc2ccc(-c3nc4nc(C5CCNCC5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C25H27BN4O2.C24H24N4O/c1-26(31)30-15-13-19(14-16-30)22-11-12-23-25(27-22)29-24(28-23)20-7-9-21(10-8-20)32-17-18-5-3-2-4-6-18;1-2-4-17(5-3-1)16-29-20-8-6-19(7-9-20)23-27-22-11-10-21(26-24(22)28-23)18-12-14-25-15-13-18/h2-12,19,31H,13-17H2,1H3,(H,27,28,29);1-11,18,25H,12-16H2,(H,26,27,28)
InChIKeyUNEINSXQOKWRPD-UHFFFAOYSA-N
XLogP9.16
TPSA137.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.81
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The IUPAC name of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine (CID 161138977) is methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine is CB(O)N1CCC(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.c1ccc(COc2ccc(-c3nc4nc(C5CCNCC5)ccc4[nH]3)cc2)cc1.
What is the InChIKey of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The InChIKey is UNEINSXQOKWRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN4O2.C24H24N4O/c1-26(31)30-15-13-19(14-16-30)22-11-12-23-25(27-22)29-24(28-23)20-7-9-21(10-8-20)32-17-18-5-3-2-4-6-18;1-2-4-17(5-3-1)16-29-20-8-6-19(7-9-20)23-27-22-11-10-21(26-24(22)28-23)18-12-14-25-15-13-18/h2-12,19,31H,13-17H2,1H3,(H,27,28,29);1-11,18,25H,12-16H2,(H,26,27,28).
What are the key properties of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 810.81 g/mol, XLogP of 9.16, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;2-(4-phenylmethoxyphenyl)-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 161138977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).