4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid

C21H27N3O6 — CID 166613482

IUPAC4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)CCC(=O)O)CC2)C1=O
InChIInChI=1S/C21H27N3O6/c1-30-14-13-23-19(28)21(24(20(23)29)15-16-5-3-2-4-6-16)9-11-22(12-10-21)17(25)7-8-18(26)27/h2-6H,7-15H2,1H3,(H,26,27)
InChIKeyWSHQNFAZQBJBCX-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.32
Rot. Bonds8

About 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid

4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid (PubChem CID 166613482) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
PubChem CID166613482
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)CCC(=O)O)CC2)C1=O
InChIInChI=1S/C21H27N3O6/c1-30-14-13-23-19(28)21(24(20(23)29)15-16-5-3-2-4-6-16)9-11-22(12-10-21)17(25)7-8-18(26)27/h2-6H,7-15H2,1H3,(H,26,27)
InChIKeyWSHQNFAZQBJBCX-UHFFFAOYSA-N
XLogP1.32
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428107
1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134800
1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134891
1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45164615
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
1-benzyl-8-[[4-(furan-2-yl)phenyl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26232504
1-benzyl-3-propyl-8-(2-pyridin-3-ylacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616678
8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26219539
8-acetyl-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428469
8-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138451
1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616248
1-benzyl-8-[2-(2,2-difluorocyclopropyl)acetyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166622607

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid (CID 166613482) is 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid is COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)CCC(=O)O)CC2)C1=O.
What is the InChIKey of 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid?
The InChIKey is WSHQNFAZQBJBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-30-14-13-23-19(28)21(24(20(23)29)15-16-5-3-2-4-6-16)9-11-22(12-10-21)17(25)7-8-18(26)27/h2-6H,7-15H2,1H3,(H,26,27).
What are the key properties of 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid?
4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid has a molecular weight of 417.46 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166613482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).