phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate

C46H44N4O8 — CID 175737272

IUPACphenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCC12CC(c3cn4cc(C(=O)Oc5ccccc5)c(OC5CC5)cc4n3)(CO1)C2.CC12CC(c3cn4cc(C(=O)Oc5ccccc5)c(OC5CC5)cc4n3)(CO1)C2
InChIInChI=1S/2C23H22N2O4/c2*1-22-12-23(13-22,14-27-22)19-11-25-10-17(21(26)29-15-5-3-2-4-6-15)18(9-20(25)24-19)28-16-7-8-16/h2*2-6,9-11,16H,7-8,12-14H2,1H3
InChIKeyATINODVROSLREX-UHFFFAOYSA-N
MW780.88 g/mol
LogP7.83
Rot. Bonds10

About phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate

phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 175737272) has the molecular formula C46H44N4O8 and a molecular weight of 780.88 g/mol. Its IUPAC name is phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namephenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID175737272
Molecular FormulaC46H44N4O8
Molecular Weight780.88 g/mol
Exact Mass780.32
IUPAC Namephenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCC12CC(c3cn4cc(C(=O)Oc5ccccc5)c(OC5CC5)cc4n3)(CO1)C2.CC12CC(c3cn4cc(C(=O)Oc5ccccc5)c(OC5CC5)cc4n3)(CO1)C2
InChIInChI=1S/2C23H22N2O4/c2*1-22-12-23(13-22,14-27-22)19-11-25-10-17(21(26)29-15-5-3-2-4-6-15)18(9-20(25)24-19)28-16-7-8-16/h2*2-6,9-11,16H,7-8,12-14H2,1H3
InChIKeyATINODVROSLREX-UHFFFAOYSA-N
XLogP7.83
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.88
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 7-cyclopentyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 167420174
7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 155436964
7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 167420281
phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate
CID 167420187
7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-N-[1-(trifluoromethyl)pyrazol-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 167420300
N-[(E)-2-amino-1-pyrimidin-2-ylethenyl]-7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 167420159
phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate
CID 155437092
7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid
CID 155436898
7-(difluoromethoxy)-N-(2-methoxy-3-pyridinyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 167420134
N-[2-(difluoromethoxy)-3-pyridinyl]-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide
CID 155443924
N-(5-fluoro-2-pyridinyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide
CID 167420058
6-bromo-7-(1-cyclopropylethoxy)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine
CID 155444041

Frequently Asked Questions

What is the IUPAC name of phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate (CID 175737272) is phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate is CC12CC(c3cn4cc(C(=O)Oc5ccccc5)c(OC5CC5)cc4n3)(CO1)C2.CC12CC(c3cn4cc(C(=O)Oc5ccccc5)c(OC5CC5)cc4n3)(CO1)C2.
What is the InChIKey of phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is ATINODVROSLREX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22N2O4/c2*1-22-12-23(13-22,14-27-22)19-11-25-10-17(21(26)29-15-5-3-2-4-6-15)18(9-20(25)24-19)28-16-7-8-16/h2*2-6,9-11,16H,7-8,12-14H2,1H3.
What are the key properties of phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate?
phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 780.88 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 175737272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).