1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H26N4O4 — CID 166616248

IUPAC1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1cccc1C(=O)N1CCC2(CC1)C(=O)N(CCO)C(=O)N2Cc1ccccc1
InChIInChI=1S/C22H26N4O4/c1-23-11-5-8-18(23)19(28)24-12-9-22(10-13-24)20(29)25(14-15-27)21(30)26(22)16-17-6-3-2-4-7-17/h2-8,11,27H,9-10,12-16H2,1H3
InChIKeyZNYCVZBAPOUTRY-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.46
Rot. Bonds5

About 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166616248) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID166616248
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1cccc1C(=O)N1CCC2(CC1)C(=O)N(CCO)C(=O)N2Cc1ccccc1
InChIInChI=1S/C22H26N4O4/c1-23-11-5-8-18(23)19(28)24-12-9-22(10-13-24)20(29)25(14-15-27)21(30)26(22)16-17-6-3-2-4-7-17/h2-8,11,27H,9-10,12-16H2,1H3
InChIKeyZNYCVZBAPOUTRY-UHFFFAOYSA-N
XLogP1.46
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.46
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-hydroxyethyl)-8-(oxane-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613134
8-acetyl-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428469
1-benzyl-8-(4-methyl-1,3-oxazole-5-carbonyl)-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166619184
1-benzyl-3-methyl-8-(1-methylimidazole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427381
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-3-methyl-8-(pyridine-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165421538
4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
CID 166613482
1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427262
1-benzyl-3-ethyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166612461
1-benzyl-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166623129
1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165420624
1-benzyl-3-ethyl-8-(5-ethyl-1,3-oxazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613646

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166616248) is 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1cccc1C(=O)N1CCC2(CC1)C(=O)N(CCO)C(=O)N2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ZNYCVZBAPOUTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-23-11-5-8-18(23)19(28)24-12-9-22(10-13-24)20(29)25(14-15-27)21(30)26(22)16-17-6-3-2-4-7-17/h2-8,11,27H,9-10,12-16H2,1H3.
What are the key properties of 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 410.47 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166616248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).