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

C26H30N2O3 — CID 57183609

IUPAC(3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESCC(C)Oc1ccc(-c2cnco2)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C26H30N2O3/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/h3-5,7-10,13,15,17-18,21,25,28H,6,11-12,14,16H2,1-2H3/t21-,25+,26-/m1/s1
InChIKeyFNKPQZQWEQZYFU-QGUKFAFCSA-N
MW418.54 g/mol
LogP5.50
Rot. Bonds5

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

(3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (PubChem CID 57183609) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
PubChem CID57183609
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESCC(C)Oc1ccc(-c2cnco2)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C26H30N2O3/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/h3-5,7-10,13,15,17-18,21,25,28H,6,11-12,14,16H2,1-2H3/t21-,25+,26-/m1/s1
InChIKeyFNKPQZQWEQZYFU-QGUKFAFCSA-N
XLogP5.50
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (CID 57183609) is (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is CC(C)Oc1ccc(-c2cnco2)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1.
What is the InChIKey of (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is FNKPQZQWEQZYFU-QGUKFAFCSA-N. The full InChI is InChI=1S/C26H30N2O3/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/h3-5,7-10,13,15,17-18,21,25,28H,6,11-12,14,16H2,1-2H3/t21-,25+,26-/m1/s1.
What are the key properties of (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
(3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 418.54 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S)-3-[5-(1,3-oxazol-5-yl)-2-propan-2-yloxyphenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 57183609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).