3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine

C29H31N7O2 — CID 118009798

IUPAC3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine
SMILESCOc1cc(Cn2cnc3cc(-c4cnn(C5CCNCC5)c4)cnc32)ccc1OCc1ccc(C)nc1
InChIInChI=1S/C29H31N7O2/c1-20-3-4-22(13-31-20)18-38-27-6-5-21(11-28(27)37-2)16-35-19-33-26-12-23(14-32-29(26)35)24-15-34-36(17-24)25-7-9-30-10-8-25/h3-6,11-15,17,19,25,30H,7-10,16,18H2,1-2H3
InChIKeyTWRNOCZDGWHEGC-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.56
Rot. Bonds8

About 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine

3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine (PubChem CID 118009798) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine
PubChem CID118009798
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine
SMILESCOc1cc(Cn2cnc3cc(-c4cnn(C5CCNCC5)c4)cnc32)ccc1OCc1ccc(C)nc1
InChIInChI=1S/C29H31N7O2/c1-20-3-4-22(13-31-20)18-38-27-6-5-21(11-28(27)37-2)16-35-19-33-26-12-23(14-32-29(26)35)24-15-34-36(17-24)25-7-9-30-10-8-25/h3-6,11-15,17,19,25,30H,7-10,16,18H2,1-2H3
InChIKeyTWRNOCZDGWHEGC-UHFFFAOYSA-N
XLogP4.56
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine (CID 118009798) is 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine is COc1cc(Cn2cnc3cc(-c4cnn(C5CCNCC5)c4)cnc32)ccc1OCc1ccc(C)nc1.
What is the InChIKey of 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The InChIKey is TWRNOCZDGWHEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-20-3-4-22(13-31-20)18-38-27-6-5-21(11-28(27)37-2)16-35-19-33-26-12-23(14-32-29(26)35)24-15-34-36(17-24)25-7-9-30-10-8-25/h3-6,11-15,17,19,25,30H,7-10,16,18H2,1-2H3.
What are the key properties of 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine?
3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine has a molecular weight of 509.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 118009798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).