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

C28H25N5O6 — CID 22379698

IUPAC1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESCOc1ccc(C2COC(c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)=N2)cc1
InChIInChI=1S/C28H25N5O6/c1-37-20-8-3-17(4-9-20)22-16-38-24(30-22)18-5-10-21(11-6-18)39-23-12-7-19(15-29-23)33-14-2-13-28(33)25(34)31-27(36)32-26(28)35/h3-12,15,22H,2,13-14,16H2,1H3,(H2,31,32,34,35,36)
InChIKeyJVSZQMYCSQOMAY-UHFFFAOYSA-N
MW527.54 g/mol
LogP3.11
Rot. Bonds6

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

1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379698) has the molecular formula C28H25N5O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
PubChem CID22379698
Molecular FormulaC28H25N5O6
Molecular Weight527.54 g/mol
Exact Mass527.18
IUPAC Name1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESCOc1ccc(C2COC(c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)=N2)cc1
InChIInChI=1S/C28H25N5O6/c1-37-20-8-3-17(4-9-20)22-16-38-24(30-22)18-5-10-21(11-6-18)39-23-12-7-19(15-29-23)33-14-2-13-28(33)25(34)31-27(36)32-26(28)35/h3-12,15,22H,2,13-14,16H2,1H3,(H2,31,32,34,35,36)
InChIKeyJVSZQMYCSQOMAY-UHFFFAOYSA-N
XLogP3.11
TPSA131.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 53.11
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-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379698) is 1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is COc1ccc(C2COC(c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)=N2)cc1.
What is the InChIKey of 1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is JVSZQMYCSQOMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6/c1-37-20-8-3-17(4-9-20)22-16-38-24(30-22)18-5-10-21(11-6-18)39-23-12-7-19(15-29-23)33-14-2-13-28(33)25(34)31-27(36)32-26(28)35/h3-12,15,22H,2,13-14,16H2,1H3,(H2,31,32,34,35,36).
What are the key properties of 1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 527.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).