[2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C22H29N3O6 — CID 41178438

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCOc1cccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1
InChIInChI=1S/C22H29N3O6/c1-14-9-21(2,3)13-22(10-14)19(28)25(20(29)24-22)11-18(27)31-12-17(26)23-15-6-5-7-16(8-15)30-4/h5-8,14H,9-13H2,1-4H3,(H,23,26)(H,24,29)/t14-,22-/m0/s1
InChIKeyXSBRQTXIKQDVPY-FPTDNZKUSA-N
MW431.49 g/mol
LogP2.31
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 41178438) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID41178438
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCOc1cccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1
InChIInChI=1S/C22H29N3O6/c1-14-9-21(2,3)13-22(10-14)19(28)25(20(29)24-22)11-18(27)31-12-17(26)23-15-6-5-7-16(8-15)30-4/h5-8,14H,9-13H2,1-4H3,(H,23,26)(H,24,29)/t14-,22-/m0/s1
InChIKeyXSBRQTXIKQDVPY-FPTDNZKUSA-N
XLogP2.31
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652117
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652109
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 42900460
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652165
methyl 3-phenyl-2-[[2-[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]amino]propanoate
CID 46607997
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651654
[2-(cyclopropylamino)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652096
N-(2,4-dimethoxyphenyl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579558
N-(2,4-dimethoxyphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579563
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9108031
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9108039
2-(3-methylphenoxy)ethyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651677

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 41178438) is [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is COc1cccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is XSBRQTXIKQDVPY-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-14-9-21(2,3)13-22(10-14)19(28)25(20(29)24-22)11-18(27)31-12-17(26)23-15-6-5-7-16(8-15)30-4/h5-8,14H,9-13H2,1-4H3,(H,23,26)(H,24,29)/t14-,22-/m0/s1.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 431.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 41178438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).