methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid

C25H25BN4O2 — CID 140732462

IUPACmethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid
SMILESCB(O)N1CC=C(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C25H25BN4O2/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/h2-13,31H,14-17H2,1H3,(H,27,28,29)
InChIKeyUQGOZFWHWBPURL-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.40
Rot. Bonds6

About methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid

methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid (PubChem CID 140732462) has the molecular formula C25H25BN4O2 and a molecular weight of 424.31 g/mol. Its IUPAC name is methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid
PubChem CID140732462
Molecular FormulaC25H25BN4O2
Molecular Weight424.31 g/mol
Exact Mass424.21
IUPAC Namemethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid
SMILESCB(O)N1CC=C(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C25H25BN4O2/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/h2-13,31H,14-17H2,1H3,(H,27,28,29)
InChIKeyUQGOZFWHWBPURL-UHFFFAOYSA-N
XLogP4.40
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The IUPAC name of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid (CID 140732462) is methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid is CB(O)N1CC=C(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.
What is the InChIKey of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The InChIKey is UQGOZFWHWBPURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN4O2/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/h2-13,31H,14-17H2,1H3,(H,27,28,29).
What are the key properties of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid has a molecular weight of 424.31 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3,6-dihydro-2H-pyridin-1-yl]borinic acid is sourced from PubChem (CID 140732462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).