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

C26H20N6O5 — CID 22379634

IUPAC1-[6-[4-(5-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4cc(-c5cccnc5)on4)cc3)nc2)C(=O)N1
InChIInChI=1S/C26H20N6O5/c33-23-26(24(34)30-25(35)29-23)10-2-12-32(26)18-6-9-22(28-15-18)36-19-7-4-16(5-8-19)20-13-21(37-31-20)17-3-1-11-27-14-17/h1,3-9,11,13-15H,2,10,12H2,(H2,29,30,33,34,35)
InChIKeySKVTVTDCRUKBBH-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.30
Rot. Bonds5

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

1-[6-[4-(5-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379634) has the molecular formula C26H20N6O5 and a molecular weight of 496.48 g/mol. Its IUPAC name is 1-[6-[4-(5-pyridin-3-yl-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-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
PubChem CID22379634
Molecular FormulaC26H20N6O5
Molecular Weight496.48 g/mol
Exact Mass496.15
IUPAC Name1-[6-[4-(5-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4cc(-c5cccnc5)on4)cc3)nc2)C(=O)N1
InChIInChI=1S/C26H20N6O5/c33-23-26(24(34)30-25(35)29-23)10-2-12-32(26)18-6-9-22(28-15-18)36-19-7-4-16(5-8-19)20-13-21(37-31-20)17-3-1-11-27-14-17/h1,3-9,11,13-15H,2,10,12H2,(H2,29,30,33,34,35)
InChIKeySKVTVTDCRUKBBH-UHFFFAOYSA-N
XLogP3.30
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-pyridin-3-yl-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-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379634) is 1-[6-[4-(5-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4cc(-c5cccnc5)on4)cc3)nc2)C(=O)N1.
What is the InChIKey of 1-[6-[4-(5-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is SKVTVTDCRUKBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O5/c33-23-26(24(34)30-25(35)29-23)10-2-12-32(26)18-6-9-22(28-15-18)36-19-7-4-16(5-8-19)20-13-21(37-31-20)17-3-1-11-27-14-17/h1,3-9,11,13-15H,2,10,12H2,(H2,29,30,33,34,35).
What are the key properties of 1-[6-[4-(5-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
1-[6-[4-(5-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 496.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-pyridin-3-yl-1,2-oxazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).