1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

C28H23N5O5 — CID 22379607

IUPAC1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESCc1ccc(-c2cc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)no2)cc1
InChIInChI=1S/C28H23N5O5/c1-17-3-5-19(6-4-17)23-15-22(32-38-23)18-7-10-21(11-8-18)37-24-12-9-20(16-29-24)33-14-2-13-28(33)25(34)30-27(36)31-26(28)35/h3-12,15-16H,2,13-14H2,1H3,(H2,30,31,34,35,36)
InChIKeyABTDENFJKZBNNJ-UHFFFAOYSA-N
MW509.52 g/mol
LogP4.21
Rot. Bonds5

About 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379607) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
PubChem CID22379607
Molecular FormulaC28H23N5O5
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESCc1ccc(-c2cc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)no2)cc1
InChIInChI=1S/C28H23N5O5/c1-17-3-5-19(6-4-17)23-15-22(32-38-23)18-7-10-21(11-8-18)37-24-12-9-20(16-29-24)33-14-2-13-28(33)25(34)30-27(36)31-26(28)35/h3-12,15-16H,2,13-14H2,1H3,(H2,30,31,34,35,36)
InChIKeyABTDENFJKZBNNJ-UHFFFAOYSA-N
XLogP4.21
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379607) is 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is Cc1ccc(-c2cc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)no2)cc1.
What is the InChIKey of 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is ABTDENFJKZBNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5/c1-17-3-5-19(6-4-17)23-15-22(32-38-23)18-7-10-21(11-8-18)37-24-12-9-20(16-29-24)33-14-2-13-28(33)25(34)30-27(36)31-26(28)35/h3-12,15-16H,2,13-14H2,1H3,(H2,30,31,34,35,36).
What are the key properties of 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 509.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[5-(4-methylphenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).