3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine

C25H26N4O2 — CID 53319361

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
SMILESCOc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26N4O2/c1-17-15-28(16-26-17)22-12-11-20(14-23(22)30-3)24-21-10-7-13-29(25(21)27-31-24)18(2)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,18H,7,10,13H2,1-3H3/t18-/m0/s1
InChIKeyUSMKZQPFIJAGMP-SFHVURJKSA-N
MW414.51 g/mol
LogP5.36
Rot. Bonds5

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine (PubChem CID 53319361) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
PubChem CID53319361
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
SMILESCOc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26N4O2/c1-17-15-28(16-26-17)22-12-11-20(14-23(22)30-3)24-21-10-7-13-29(25(21)27-31-24)18(2)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,18H,7,10,13H2,1-3H3/t18-/m0/s1
InChIKeyUSMKZQPFIJAGMP-SFHVURJKSA-N
XLogP5.36
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine (CID 53319361) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine is COc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
The InChIKey is USMKZQPFIJAGMP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17-15-28(16-26-17)22-12-11-20(14-23(22)30-3)24-21-10-7-13-29(25(21)27-31-24)18(2)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,18H,7,10,13H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine has a molecular weight of 414.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine is sourced from PubChem (CID 53319361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).