(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C20H21N3O6 — CID 18272293

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCCCC12NC(=O)N(CC(=O)OCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C20H21N3O6/c1-12-6-4-5-9-20(12)18(27)22(19(28)21-20)10-15(24)29-11-23-16(25)13-7-2-3-8-14(13)17(23)26/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,28)
InChIKeyYQSIBJFJISBLFG-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.28
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 18272293) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID18272293
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCCCC12NC(=O)N(CC(=O)OCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C20H21N3O6/c1-12-6-4-5-9-20(12)18(27)22(19(28)21-20)10-15(24)29-11-23-16(25)13-7-2-3-8-14(13)17(23)26/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,28)
InChIKeyYQSIBJFJISBLFG-UHFFFAOYSA-N
XLogP1.28
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41072018
phenacyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480580
2-oxopropyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955763
(2-anilino-2-oxoethyl) 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480112
[(E)-3-phenylprop-2-enyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955713
(2-phenoxyphenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955195
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469563
[2-(dimethylamino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955397
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7956022

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 18272293) is (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCCCC12NC(=O)N(CC(=O)OCN1C(=O)c3ccccc3C1=O)C2=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is YQSIBJFJISBLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12-6-4-5-9-20(12)18(27)22(19(28)21-20)10-15(24)29-11-23-16(25)13-7-2-3-8-14(13)17(23)26/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,28).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 399.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 18272293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).