methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate

C26H24N4O5 — CID 137405049

IUPACmethyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)ncn2Cc1cc(OC)c2c(c1)OCC(c1ccc(C3CC3)nc1)O2
InChIInChI=1S/C26H24N4O5/c1-32-21-7-15(12-30-14-29-20-9-18(26(31)33-2)11-28-25(20)30)8-22-24(21)35-23(13-34-22)17-5-6-19(27-10-17)16-3-4-16/h5-11,14,16,23H,3-4,12-13H2,1-2H3
InChIKeyXOBGMWUCVIDVHX-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.06
Rot. Bonds6

About methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate

methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 137405049) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID137405049
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Namemethyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)ncn2Cc1cc(OC)c2c(c1)OCC(c1ccc(C3CC3)nc1)O2
InChIInChI=1S/C26H24N4O5/c1-32-21-7-15(12-30-14-29-20-9-18(26(31)33-2)11-28-25(20)30)8-22-24(21)35-23(13-34-22)17-5-6-19(27-10-17)16-3-4-16/h5-11,14,16,23H,3-4,12-13H2,1-2H3
InChIKeyXOBGMWUCVIDVHX-UHFFFAOYSA-N
XLogP4.06
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate (CID 137405049) is methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate is COC(=O)c1cnc2c(c1)ncn2Cc1cc(OC)c2c(c1)OCC(c1ccc(C3CC3)nc1)O2.
What is the InChIKey of methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is XOBGMWUCVIDVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-32-21-7-15(12-30-14-29-20-9-18(26(31)33-2)11-28-25(20)30)8-22-24(21)35-23(13-34-22)17-5-6-19(27-10-17)16-3-4-16/h5-11,14,16,23H,3-4,12-13H2,1-2H3.
What are the key properties of methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate?
methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 472.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(6-cyclopropyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 137405049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).