6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C21H21N5O4 — CID 53373641

IUPAC6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)C3(CC3)C2=O)cn1
InChIInChI=1S/C21H21N5O4/c1-13-18(14(2)30-23-13)12-24-11-16(9-22-24)26-19(28)21(6-7-21)25(20(26)29)10-15-4-3-5-17(27)8-15/h3-5,8-9,11,27H,6-7,10,12H2,1-2H3
InChIKeyYHXYJQNFNQHBOX-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.74
Rot. Bonds5

About 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 53373641) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID53373641
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)C3(CC3)C2=O)cn1
InChIInChI=1S/C21H21N5O4/c1-13-18(14(2)30-23-13)12-24-11-16(9-22-24)26-19(28)21(6-7-21)25(20(26)29)10-15-4-3-5-17(27)8-15/h3-5,8-9,11,27H,6-7,10,12H2,1-2H3
InChIKeyYHXYJQNFNQHBOX-UHFFFAOYSA-N
XLogP2.74
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 53373641) is 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)C3(CC3)C2=O)cn1.
What is the InChIKey of 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is YHXYJQNFNQHBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-13-18(14(2)30-23-13)12-24-11-16(9-22-24)26-19(28)21(6-7-21)25(20(26)29)10-15-4-3-5-17(27)8-15/h3-5,8-9,11,27H,6-7,10,12H2,1-2H3.
What are the key properties of 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 407.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-[(3-hydroxyphenyl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 53373641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).