4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C30H27N3O5 — CID 66765438

IUPAC4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C30H27N3O5/c34-28(35)23-11-13-24(14-12-23)33-20-30(38-29(33)36)15-17-32(18-16-30)19-25-26(21-7-3-1-4-8-21)37-27(31-25)22-9-5-2-6-10-22/h1-14H,15-20H2,(H,34,35)
InChIKeyPPUSDAXZPKIZAG-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.70
Rot. Bonds6

About 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765438) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765438
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C30H27N3O5/c34-28(35)23-11-13-24(14-12-23)33-20-30(38-29(33)36)15-17-32(18-16-30)19-25-26(21-7-3-1-4-8-21)37-27(31-25)22-9-5-2-6-10-22/h1-14H,15-20H2,(H,34,35)
InChIKeyPPUSDAXZPKIZAG-UHFFFAOYSA-N
XLogP5.70
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765438) is 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4ccccc4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is PPUSDAXZPKIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c34-28(35)23-11-13-24(14-12-23)33-20-30(38-29(33)36)15-17-32(18-16-30)19-25-26(21-7-3-1-4-8-21)37-27(31-25)22-9-5-2-6-10-22/h1-14H,15-20H2,(H,34,35).
What are the key properties of 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 509.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2,5-diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).