3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C21H27N3O3 — CID 172905886

IUPAC3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccccc1CN1CC(CN2C(=O)NC3(CCCCC3)C2=O)CC1=O
InChIInChI=1S/C21H27N3O3/c1-15-7-3-4-8-17(15)14-23-12-16(11-18(23)25)13-24-19(26)21(22-20(24)27)9-5-2-6-10-21/h3-4,7-8,16H,2,5-6,9-14H2,1H3,(H,22,27)
InChIKeyPOAQFYZLYRWUOA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.60
Rot. Bonds4

About 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 172905886) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID172905886
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccccc1CN1CC(CN2C(=O)NC3(CCCCC3)C2=O)CC1=O
InChIInChI=1S/C21H27N3O3/c1-15-7-3-4-8-17(15)14-23-12-16(11-18(23)25)13-24-19(26)21(22-20(24)27)9-5-2-6-10-21/h3-4,7-8,16H,2,5-6,9-14H2,1H3,(H,22,27)
InChIKeyPOAQFYZLYRWUOA-UHFFFAOYSA-N
XLogP2.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 175648066
3-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 163355113
3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 171337760
3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 163355105
3-[2-(2-methylphenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47056760
3-(cyclobutylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97218148
3-[(3-amino-2-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 43509213
2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 10106013
4-(aminomethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64695007
3-(cyclohexylmethyl)-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170081
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 40748938
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4810094

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 172905886) is 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1ccccc1CN1CC(CN2C(=O)NC3(CCCCC3)C2=O)CC1=O.
What is the InChIKey of 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is POAQFYZLYRWUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-7-3-4-8-17(15)14-23-12-16(11-18(23)25)13-24-19(26)21(22-20(24)27)9-5-2-6-10-21/h3-4,7-8,16H,2,5-6,9-14H2,1H3,(H,22,27).
What are the key properties of 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 369.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 172905886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).