5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione

C21H26N2O4 — CID 118599469

IUPAC5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione
SMILESCN1C(=O)N(CC(=O)c2cccc(O)c2)C(=O)C1(C)[C@H]1CC2CCC1CC2
InChIInChI=1S/C21H26N2O4/c1-21(17-10-13-6-8-14(17)9-7-13)19(26)23(20(27)22(21)2)12-18(25)15-4-3-5-16(24)11-15/h3-5,11,13-14,17,24H,6-10,12H2,1-2H3/t13?,14?,17-,21?/m0/s1
InChIKeyKVONWYISVWDPAS-QRWIOAOZSA-N
MW370.45 g/mol
LogP3.05
Rot. Bonds4

About 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione

5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione (PubChem CID 118599469) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione
PubChem CID118599469
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione
SMILESCN1C(=O)N(CC(=O)c2cccc(O)c2)C(=O)C1(C)[C@H]1CC2CCC1CC2
InChIInChI=1S/C21H26N2O4/c1-21(17-10-13-6-8-14(17)9-7-13)19(26)23(20(27)22(21)2)12-18(25)15-4-3-5-16(24)11-15/h3-5,11,13-14,17,24H,6-10,12H2,1-2H3/t13?,14?,17-,21?/m0/s1
InChIKeyKVONWYISVWDPAS-QRWIOAOZSA-N
XLogP3.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione (CID 118599469) is 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione is CN1C(=O)N(CC(=O)c2cccc(O)c2)C(=O)C1(C)[C@H]1CC2CCC1CC2.
What is the InChIKey of 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione?
The InChIKey is KVONWYISVWDPAS-QRWIOAOZSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(17-10-13-6-8-14(17)9-7-13)19(26)23(20(27)22(21)2)12-18(25)15-4-3-5-16(24)11-15/h3-5,11,13-14,17,24H,6-10,12H2,1-2H3/t13?,14?,17-,21?/m0/s1.
What are the key properties of 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione?
5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione has a molecular weight of 370.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-bicyclo[2.2.2]octanyl]-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 118599469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).