[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C21H27N3O5 — CID 7479919

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCc1cccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1C
InChIInChI=1S/C21H27N3O5/c1-13-7-6-9-16(15(13)3)22-17(25)12-29-18(26)11-24-19(27)21(23-20(24)28)10-5-4-8-14(21)2/h6-7,9,14H,4-5,8,10-12H2,1-3H3,(H,22,25)(H,23,28)/t14-,21-/m0/s1
InChIKeyOQZMFCVRNQHMGT-QKKBWIMNSA-N
MW401.46 g/mol
LogP2.29
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7479919) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7479919
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCc1cccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1C
InChIInChI=1S/C21H27N3O5/c1-13-7-6-9-16(15(13)3)22-17(25)12-29-18(26)11-24-19(27)21(23-20(24)28)10-5-4-8-14(21)2/h6-7,9,14H,4-5,8,10-12H2,1-3H3,(H,22,25)(H,23,28)/t14-,21-/m0/s1
InChIKeyOQZMFCVRNQHMGT-QKKBWIMNSA-N
XLogP2.29
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate with MolForge

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7956022
[2-(2-chloroanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480009
N-(2,3-dimethylphenyl)-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]acetamide
CID 24982393
N-(2,3-dimethylphenyl)-2-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]acetamide
CID 7181691
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955531
N-[(2,3-dimethylphenyl)carbamoyl]-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 9474289
(2-anilino-2-oxoethyl) 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480112
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7479978
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469474
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11906584
2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylphenyl)acetamide
CID 2703483
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469479

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7479919) is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is Cc1cccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is OQZMFCVRNQHMGT-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13-7-6-9-16(15(13)3)22-17(25)12-29-18(26)11-24-19(27)21(23-20(24)28)10-5-4-8-14(21)2/h6-7,9,14H,4-5,8,10-12H2,1-3H3,(H,22,25)(H,23,28)/t14-,21-/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 401.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7479919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).