(4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate

C17H19N3O4 — CID 130391221

IUPAC(4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate
SMILESCOC1=CC=C(OC(=O)COc2nc3nc(C)cc(C)c3[nH]2)CC1
InChIInChI=1S/C17H19N3O4/c1-10-8-11(2)18-16-15(10)19-17(20-16)23-9-14(21)24-13-6-4-12(22-3)5-7-13/h4,6,8H,5,7,9H2,1-3H3,(H,18,19,20)
InChIKeyVTIMLPKABQSTCA-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.70
Rot. Bonds5

About (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate

(4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate (PubChem CID 130391221) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate.

Molecular Properties

Compound Name(4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate
PubChem CID130391221
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate
SMILESCOC1=CC=C(OC(=O)COc2nc3nc(C)cc(C)c3[nH]2)CC1
InChIInChI=1S/C17H19N3O4/c1-10-8-11(2)18-16-15(10)19-17(20-16)23-9-14(21)24-13-6-4-12(22-3)5-7-13/h4,6,8H,5,7,9H2,1-3H3,(H,18,19,20)
InChIKeyVTIMLPKABQSTCA-UHFFFAOYSA-N
XLogP2.70
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate?
The IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate (CID 130391221) is (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate.
What is the SMILES notation for (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate?
The canonical SMILES for (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate is COC1=CC=C(OC(=O)COc2nc3nc(C)cc(C)c3[nH]2)CC1.
What is the InChIKey of (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate?
The InChIKey is VTIMLPKABQSTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10-8-11(2)18-16-15(10)19-17(20-16)23-9-14(21)24-13-6-4-12(22-3)5-7-13/h4,6,8H,5,7,9H2,1-3H3,(H,18,19,20).
What are the key properties of (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate?
(4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate has a molecular weight of 329.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate is sourced from PubChem (CID 130391221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).