(5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C19H17BrN2O4 — CID 47016652

IUPAC(5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1ccc(Br)cc1COC(=O)c1cc(C2CC2)nc2onc(C)c12
InChIInChI=1S/C19H17BrN2O4/c1-10-17-14(8-15(11-3-4-11)21-18(17)26-22-10)19(23)25-9-12-7-13(20)5-6-16(12)24-2/h5-8,11H,3-4,9H2,1-2H3
InChIKeyHMXNLZQGPSKUDY-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.54
Rot. Bonds5

About (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

(5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 47016652) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID47016652
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name(5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1ccc(Br)cc1COC(=O)c1cc(C2CC2)nc2onc(C)c12
InChIInChI=1S/C19H17BrN2O4/c1-10-17-14(8-15(11-3-4-11)21-18(17)26-22-10)19(23)25-9-12-7-13(20)5-6-16(12)24-2/h5-8,11H,3-4,9H2,1-2H3
InChIKeyHMXNLZQGPSKUDY-UHFFFAOYSA-N
XLogP4.54
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

naphthalen-1-ylmethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 86776570
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18132940
(3-fluorophenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680804
6-cyclopropyl-N-[2-(2-methoxyphenoxy)ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 26063473
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680788
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 86776584
N-[1-(3-bromophenyl)ethyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 43059233
6-cyclopropyl-N-[2-(3-methoxyphenoxy)ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46423403
[2-(3,5-difluoroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 86776594
(2-oxo-2-phenothiazin-10-ylethyl) 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35871160
[2-(3-chloroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680882
[2-[benzyl(ethyl)amino]-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18132933

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 47016652) is (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is COc1ccc(Br)cc1COC(=O)c1cc(C2CC2)nc2onc(C)c12.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is HMXNLZQGPSKUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-10-17-14(8-15(11-3-4-11)21-18(17)26-22-10)19(23)25-9-12-7-13(20)5-6-16(12)24-2/h5-8,11H,3-4,9H2,1-2H3.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
(5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 417.26 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 47016652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).