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

C23H22N4O4 — CID 167140748

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

3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 167140748) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 167140748
• Molecular Formula: C23H22N4O4
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.16
• IUPAC Name: 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
• SMILES: COc1ccc([C@@H]2Oc3c(OC)cc(Cn4cnc5cccnc54)cc3OC2C)cn1
• InChI: InChI=1S/C23H22N4O4/c1-14-21(16-6-7-20(29-3)25-11-16)31-22-18(28-2)9-15(10-19(22)30-14)12-27-13-26-17-5-4-8-24-23(17)27/h4-11,13-14,21H,12H2,1-3H3/t14?,21-/m1/s1
• InChIKey: YFGSYVYVMKBGBK-OKKPIIHCSA-N
• XLogP: 3.79
• TPSA: 80.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?

The IUPAC name of 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine (CID 167140748) is 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine is COc1ccc([C@@H]2Oc3c(OC)cc(Cn4cnc5cccnc54)cc3OC2C)cn1.

What is the InChIKey of 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?

The InChIKey is YFGSYVYVMKBGBK-OKKPIIHCSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-21(16-6-7-20(29-3)25-11-16)31-22-18(28-2)9-15(10-19(22)30-14)12-27-13-26-17-5-4-8-24-23(17)27/h4-11,13-14,21H,12H2,1-3H3/t14?,21-/m1/s1.

What are the key properties of 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?

3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 418.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 167140748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).