dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate

C22H27N3O7 — CID 2443504

IUPACdimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)C2=O
InChIInChI=1S/C22H27N3O7/c1-4-13-5-7-22(8-6-13)20(29)25(21(30)24-22)12-17(26)23-16-10-14(18(27)31-2)9-15(11-16)19(28)32-3/h9-11,13H,4-8,12H2,1-3H3,(H,23,26)(H,24,30)
InChIKeyKPXZIYTZLRIAFE-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.09
Rot. Bonds6

About dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2443504) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2443504
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Namedimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)C2=O
InChIInChI=1S/C22H27N3O7/c1-4-13-5-7-22(8-6-13)20(29)25(21(30)24-22)12-17(26)23-16-10-14(18(27)31-2)9-15(11-16)19(28)32-3/h9-11,13H,4-8,12H2,1-3H3,(H,23,26)(H,24,30)
InChIKeyKPXZIYTZLRIAFE-UHFFFAOYSA-N
XLogP2.09
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180851
N-(3-cyanophenyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180941
N-(2-chlorophenyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180932
methyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]benzoate
CID 7240794
N-(6-amino-3-pyridinyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 119515474
methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate
CID 55556134
N-(6-amino-3-pyridinyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide;hydrochloride
CID 119515473
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-pyridin-2-ylacetamide
CID 51266020
N-[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenyl]hexanamide
CID 7180897
methyl N-[4-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]phenyl]carbamate
CID 55805969
N-(4-chloro-2-methylphenyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180827
ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16544998

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate (CID 2443504) is dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate is CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)C2=O.
What is the InChIKey of dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is KPXZIYTZLRIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-4-13-5-7-22(8-6-13)20(29)25(21(30)24-22)12-17(26)23-16-10-14(18(27)31-2)9-15(11-16)19(28)32-3/h9-11,13H,4-8,12H2,1-3H3,(H,23,26)(H,24,30).
What are the key properties of dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 445.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2443504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).