3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H22N4O4 — CID 83276852

IUPAC3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCN(C(=O)c4ccc[nH]c4=O)CC3)C2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-14-4-6-15(7-5-14)13-25-19(28)21(23-20(25)29)8-11-24(12-9-21)18(27)16-3-2-10-22-17(16)26/h2-7,10H,8-9,11-13H2,1H3,(H,22,26)(H,23,29)
InChIKeyPFJWOJMANVNNOX-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.41
Rot. Bonds3

About 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 83276852) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID83276852
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCN(C(=O)c4ccc[nH]c4=O)CC3)C2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-14-4-6-15(7-5-14)13-25-19(28)21(23-20(25)29)8-11-24(12-9-21)18(27)16-3-2-10-22-17(16)26/h2-7,10H,8-9,11-13H2,1H3,(H,22,26)(H,23,29)
InChIKeyPFJWOJMANVNNOX-UHFFFAOYSA-N
XLogP1.41
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
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-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 83276852) is 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(CN2C(=O)NC3(CCN(C(=O)c4ccc[nH]c4=O)CC3)C2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is PFJWOJMANVNNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-4-6-15(7-5-14)13-25-19(28)21(23-20(25)29)8-11-24(12-9-21)18(27)16-3-2-10-22-17(16)26/h2-7,10H,8-9,11-13H2,1H3,(H,22,26)(H,23,29).
What are the key properties of 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 394.43 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 83276852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).