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

C23H22N4O4 — CID 175747525

IUPAC3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine
SMILESCOc1ccc([C@H]2Oc3c(OC)cc(-n4c(C)nc5cccnc54)cc3O[C@@H]2C)cn1
InChIInChI=1S/C23H22N4O4/c1-13-21(15-7-8-20(29-4)25-12-15)31-22-18(28-3)10-16(11-19(22)30-13)27-14(2)26-17-6-5-9-24-23(17)27/h5-13,21H,1-4H3/t13-,21+/m1/s1
InChIKeyGXVRGOKAHSDUBA-ASSNKEHSSA-N
MW418.45 g/mol
LogP4.04
Rot. Bonds4

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

3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine (PubChem CID 175747525) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine
PubChem CID175747525
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine
SMILESCOc1ccc([C@H]2Oc3c(OC)cc(-n4c(C)nc5cccnc54)cc3O[C@@H]2C)cn1
InChIInChI=1S/C23H22N4O4/c1-13-21(15-7-8-20(29-4)25-12-15)31-22-18(28-3)10-16(11-19(22)30-13)27-14(2)26-17-6-5-9-24-23(17)27/h5-13,21H,1-4H3/t13-,21+/m1/s1
InChIKeyGXVRGOKAHSDUBA-ASSNKEHSSA-N
XLogP4.04
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine (CID 175747525) is 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine is COc1ccc([C@H]2Oc3c(OC)cc(-n4c(C)nc5cccnc54)cc3O[C@@H]2C)cn1.
What is the InChIKey of 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine?
The InChIKey is GXVRGOKAHSDUBA-ASSNKEHSSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-13-21(15-7-8-20(29-4)25-12-15)31-22-18(28-3)10-16(11-19(22)30-13)27-14(2)26-17-6-5-9-24-23(17)27/h5-13,21H,1-4H3/t13-,21+/m1/s1.
What are the key properties of 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine?
3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine has a molecular weight of 418.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]-2-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 175747525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).