1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C25H31N3O5 — CID 26134800

IUPAC1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(OC)ccc3O)CC2)C1=O
InChIInChI=1S/C25H31N3O5/c1-32-15-14-27-23(30)25(28(24(27)31)17-19-6-4-3-5-7-19)10-12-26(13-11-25)18-20-16-21(33-2)8-9-22(20)29/h3-9,16,29H,10-15,17-18H2,1-2H3
InChIKeyWHFCIPKJKYGJNR-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.85
Rot. Bonds8

About 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26134800) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26134800
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(OC)ccc3O)CC2)C1=O
InChIInChI=1S/C25H31N3O5/c1-32-15-14-27-23(30)25(28(24(27)31)17-19-6-4-3-5-7-19)10-12-26(13-11-25)18-20-16-21(33-2)8-9-22(20)29/h3-9,16,29H,10-15,17-18H2,1-2H3
InChIKeyWHFCIPKJKYGJNR-UHFFFAOYSA-N
XLogP2.85
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133467
1-benzyl-8-[[4-(furan-2-yl)phenyl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26232504
4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
CID 166613482
8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26219539
1-benzyl-3-(2-methoxyethyl)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133974
8-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138451
8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134719
8-(dibenzofuran-4-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59169897
8-[(2,6-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 15951294
8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59169836
1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(3-piperidin-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59169745
1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59169885

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26134800) is 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(OC)ccc3O)CC2)C1=O.
What is the InChIKey of 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WHFCIPKJKYGJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-32-15-14-27-23(30)25(28(24(27)31)17-19-6-4-3-5-7-19)10-12-26(13-11-25)18-20-16-21(33-2)8-9-22(20)29/h3-9,16,29H,10-15,17-18H2,1-2H3.
What are the key properties of 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 453.54 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26134800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).