3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid

C26H26ClN3O5 — CID 90160449

IUPAC3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid
SMILESCCOC(=O)C1CC=C(c2ccc(-c3nc4nc(OC5CC(C(=O)O)C5)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C26H26ClN3O5/c1-2-34-25(33)17-9-5-15(6-10-17)14-3-7-16(8-4-14)22-20(27)13-21-23(29-22)30-26(28-21)35-19-11-18(12-19)24(31)32/h3-5,7-8,13,17-19H,2,6,9-12H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyLZFQLVOAZUNTHM-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.27
Rot. Bonds7

About 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid

3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid (PubChem CID 90160449) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid
PubChem CID90160449
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid
SMILESCCOC(=O)C1CC=C(c2ccc(-c3nc4nc(OC5CC(C(=O)O)C5)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C26H26ClN3O5/c1-2-34-25(33)17-9-5-15(6-10-17)14-3-7-16(8-4-14)22-20(27)13-21-23(29-22)30-26(28-21)35-19-11-18(12-19)24(31)32/h3-5,7-8,13,17-19H,2,6,9-12H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyLZFQLVOAZUNTHM-UHFFFAOYSA-N
XLogP5.27
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid (CID 90160449) is 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid is CCOC(=O)C1CC=C(c2ccc(-c3nc4nc(OC5CC(C(=O)O)C5)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid?
The InChIKey is LZFQLVOAZUNTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-2-34-25(33)17-9-5-15(6-10-17)14-3-7-16(8-4-14)22-20(27)13-21-23(29-22)30-26(28-21)35-19-11-18(12-19)24(31)32/h3-5,7-8,13,17-19H,2,6,9-12H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid?
3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid has a molecular weight of 495.96 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 90160449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).