[(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate

C26H24N2O5 — CID 70356057

IUPAC[(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2Cc3ccccc3[C@H]2Oc2cccn3c(CO)c(C)nc23)cc1
InChIInChI=1S/C26H24N2O5/c1-16-21(15-29)28-13-5-8-22(25(28)27-16)32-24-20-7-4-3-6-18(20)14-23(24)33-26(30)17-9-11-19(31-2)12-10-17/h3-13,23-24,29H,14-15H2,1-2H3/t23-,24-/m1/s1
InChIKeyMOXNQBALLVYMML-DNQXCXABSA-N
MW444.49 g/mol
LogP4.05
Rot. Bonds6

About [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate

[(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate (PubChem CID 70356057) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate
PubChem CID70356057
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2Cc3ccccc3[C@H]2Oc2cccn3c(CO)c(C)nc23)cc1
InChIInChI=1S/C26H24N2O5/c1-16-21(15-29)28-13-5-8-22(25(28)27-16)32-24-20-7-4-3-6-18(20)14-23(24)33-26(30)17-9-11-19(31-2)12-10-17/h3-13,23-24,29H,14-15H2,1-2H3/t23-,24-/m1/s1
InChIKeyMOXNQBALLVYMML-DNQXCXABSA-N
XLogP4.05
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate?
The IUPAC name of [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate (CID 70356057) is [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2Cc3ccccc3[C@H]2Oc2cccn3c(CO)c(C)nc23)cc1.
What is the InChIKey of [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate?
The InChIKey is MOXNQBALLVYMML-DNQXCXABSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-21(15-29)28-13-5-8-22(25(28)27-16)32-24-20-7-4-3-6-18(20)14-23(24)33-26(30)17-9-11-19(31-2)12-10-17/h3-13,23-24,29H,14-15H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate?
[(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate has a molecular weight of 444.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-[3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-8-yl]oxy-2,3-dihydro-1H-inden-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 70356057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).