3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C25H29N3O4 — CID 87053884

IUPAC3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cccc(CC(=O)N2CCCC3(C2)NC(=O)N(Cc2cc(C)ccc2C)C3=O)c1
InChIInChI=1S/C25H29N3O4/c1-17-8-9-18(2)20(12-17)15-28-23(30)25(26-24(28)31)10-5-11-27(16-25)22(29)14-19-6-4-7-21(13-19)32-3/h4,6-9,12-13H,5,10-11,14-16H2,1-3H3,(H,26,31)
InChIKeyUTJKLCIWNDTUQD-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.97
Rot. Bonds5

About 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 87053884) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID87053884
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cccc(CC(=O)N2CCCC3(C2)NC(=O)N(Cc2cc(C)ccc2C)C3=O)c1
InChIInChI=1S/C25H29N3O4/c1-17-8-9-18(2)20(12-17)15-28-23(30)25(26-24(28)31)10-5-11-27(16-25)22(29)14-19-6-4-7-21(13-19)32-3/h4,6-9,12-13H,5,10-11,14-16H2,1-3H3,(H,26,31)
InChIKeyUTJKLCIWNDTUQD-UHFFFAOYSA-N
XLogP2.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 87053884) is 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is COc1cccc(CC(=O)N2CCCC3(C2)NC(=O)N(Cc2cc(C)ccc2C)C3=O)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is UTJKLCIWNDTUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17-8-9-18(2)20(12-17)15-28-23(30)25(26-24(28)31)10-5-11-27(16-25)22(29)14-19-6-4-7-21(13-19)32-3/h4,6-9,12-13H,5,10-11,14-16H2,1-3H3,(H,26,31).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 435.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-9-[2-(3-methoxyphenyl)acetyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 87053884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).