(5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene

C26H28N2O3 — CID 57101929

IUPAC(5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene
SMILESCC(C)Oc1ccc(-c2cnco2)cc1C1=C[C@@]2(CCCN[C@H]2c2ccccc2)OC1
InChIInChI=1S/C26H28N2O3/c1-18(2)31-23-10-9-20(24-15-27-17-29-24)13-22(23)21-14-26(30-16-21)11-6-12-28-25(26)19-7-4-3-5-8-19/h3-5,7-10,13-15,17-18,25,28H,6,11-12,16H2,1-2H3/t25-,26+/m0/s1
InChIKeyRSMUXOILMJFIJT-IZZNHLLZSA-N
MW416.52 g/mol
LogP5.41
Rot. Bonds5

About (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene

(5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene (PubChem CID 57101929) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name(5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene
PubChem CID57101929
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene
SMILESCC(C)Oc1ccc(-c2cnco2)cc1C1=C[C@@]2(CCCN[C@H]2c2ccccc2)OC1
InChIInChI=1S/C26H28N2O3/c1-18(2)31-23-10-9-20(24-15-27-17-29-24)13-22(23)21-14-26(30-16-21)11-6-12-28-25(26)19-7-4-3-5-8-19/h3-5,7-10,13-15,17-18,25,28H,6,11-12,16H2,1-2H3/t25-,26+/m0/s1
InChIKeyRSMUXOILMJFIJT-IZZNHLLZSA-N
XLogP5.41
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene?
The IUPAC name of (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene (CID 57101929) is (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene?
The canonical SMILES for (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene is CC(C)Oc1ccc(-c2cnco2)cc1C1=C[C@@]2(CCCN[C@H]2c2ccccc2)OC1.
What is the InChIKey of (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene?
The InChIKey is RSMUXOILMJFIJT-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18(2)31-23-10-9-20(24-15-27-17-29-24)13-22(23)21-14-26(30-16-21)11-6-12-28-25(26)19-7-4-3-5-8-19/h3-5,7-10,13-15,17-18,25,28H,6,11-12,16H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene?
(5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene has a molecular weight of 416.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 57101929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).