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

C24H24N4O3 — CID 137404990

IUPAC3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
SMILESCCCc1ccc(C2COc3cc(Cn4cnc5cccnc54)cc(OC)c3O2)cn1
InChIInChI=1S/C24H24N4O3/c1-3-5-18-8-7-17(12-26-18)22-14-30-21-11-16(10-20(29-2)23(21)31-22)13-28-15-27-19-6-4-9-25-24(19)28/h4,6-12,15,22H,3,5,13-14H2,1-2H3
InChIKeyKSNLGWZFCDIAQO-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.35
Rot. Bonds6

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

3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 137404990) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID137404990
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
SMILESCCCc1ccc(C2COc3cc(Cn4cnc5cccnc54)cc(OC)c3O2)cn1
InChIInChI=1S/C24H24N4O3/c1-3-5-18-8-7-17(12-26-18)22-14-30-21-11-16(10-20(29-2)23(21)31-22)13-28-15-27-19-6-4-9-25-24(19)28/h4,6-12,15,22H,3,5,13-14H2,1-2H3
InChIKeyKSNLGWZFCDIAQO-UHFFFAOYSA-N
XLogP4.35
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine (CID 137404990) is 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine is CCCc1ccc(C2COc3cc(Cn4cnc5cccnc54)cc(OC)c3O2)cn1.
What is the InChIKey of 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is KSNLGWZFCDIAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-5-18-8-7-17(12-26-18)22-14-30-21-11-16(10-20(29-2)23(21)31-22)13-28-15-27-19-6-4-9-25-24(19)28/h4,6-12,15,22H,3,5,13-14H2,1-2H3.
What are the key properties of 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 416.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methoxy-3-(6-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 137404990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).