3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

C23H21N3O4 — CID 42964488

IUPAC3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCCCc3ccccc32)C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O4/c27-19-16-9-2-3-10-17(16)20(28)25(19)13-14-26-21(29)23(24-22(26)30)12-6-5-8-15-7-1-4-11-18(15)23/h1-4,7,9-11H,5-6,8,12-14H2,(H,24,30)
InChIKeyFRURQJANTNZNCD-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.46
Rot. Bonds3

About 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (PubChem CID 42964488) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
PubChem CID42964488
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCCCc3ccccc32)C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O4/c27-19-16-9-2-3-10-17(16)20(28)25(19)13-14-26-21(29)23(24-22(26)30)12-6-5-8-15-7-1-4-11-18(15)23/h1-4,7,9-11H,5-6,8,12-14H2,(H,24,30)
InChIKeyFRURQJANTNZNCD-UHFFFAOYSA-N
XLogP2.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3'-(2-phenoxyethyl)spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 18074717
(5R)-3'-[2-(4-methylphenoxy)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 40794945
3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 42964276
(5R)-3'-(2-chloroprop-2-enyl)spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 41258996
3'-(2-methylsulfonylethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 56797064
3'-benzylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4810140
(4S)-3'-[(4-chlorophenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 7240509
(4R)-3'-(2-phenoxyethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2666003
3'-[(4-tert-butylphenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 18228444
(5S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 41138995
2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2705974
3'-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 71913145

Frequently Asked Questions

What is the IUPAC name of 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (CID 42964488) is 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is O=C1NC2(CCCCc3ccccc32)C(=O)N1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is FRURQJANTNZNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-19-16-9-2-3-10-17(16)20(28)25(19)13-14-26-21(29)23(24-22(26)30)12-6-5-8-15-7-1-4-11-18(15)23/h1-4,7,9-11H,5-6,8,12-14H2,(H,24,30).
What are the key properties of 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 403.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 42964488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).