8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C25H29N3O4 — CID 18931422

IUPAC8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C25H29N3O4/c1-32-22-11-10-19(18-7-3-2-4-8-18)17-20(22)21(29)9-5-6-14-28-15-12-25(13-16-28)23(30)26-24(31)27-25/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H2,26,27,30,31)
InChIKeyJEBVCVUBEGERDC-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.39
Rot. Bonds8

About 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 18931422) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID18931422
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C25H29N3O4/c1-32-22-11-10-19(18-7-3-2-4-8-18)17-20(22)21(29)9-5-6-14-28-15-12-25(13-16-28)23(30)26-24(31)27-25/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H2,26,27,30,31)
InChIKeyJEBVCVUBEGERDC-UHFFFAOYSA-N
XLogP3.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 18931422) is 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JEBVCVUBEGERDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-32-22-11-10-19(18-7-3-2-4-8-18)17-20(22)21(29)9-5-6-14-28-15-12-25(13-16-28)23(30)26-24(31)27-25/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H2,26,27,30,31).
What are the key properties of 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 435.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2-methoxy-5-phenylphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 18931422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).