(5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione

C32H25N3O4 — CID 91458353

IUPAC(5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione
SMILESCC#CCOc1ccc2cn(C[C@]3(c4ccc(-c5ccc6ccccc6c5)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C32H25N3O4/c1-2-3-16-39-27-15-12-25-19-35(29(36)28(25)18-27)20-32(30(37)33-31(38)34-32)26-13-10-22(11-14-26)24-9-8-21-6-4-5-7-23(21)17-24/h4-15,17-19,36H,16,20H2,1H3,(H2,33,34,37,38)/t32-/m1/s1
InChIKeyFUIQWUZYZRVKRI-JGCGQSQUSA-N
MW515.57 g/mol
LogP5.30
Rot. Bonds6

About (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione

(5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione (PubChem CID 91458353) has the molecular formula C32H25N3O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione
PubChem CID91458353
Molecular FormulaC32H25N3O4
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name(5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione
SMILESCC#CCOc1ccc2cn(C[C@]3(c4ccc(-c5ccc6ccccc6c5)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C32H25N3O4/c1-2-3-16-39-27-15-12-25-19-35(29(36)28(25)18-27)20-32(30(37)33-31(38)34-32)26-13-10-22(11-14-26)24-9-8-21-6-4-5-7-23(21)17-24/h4-15,17-19,36H,16,20H2,1H3,(H2,33,34,37,38)/t32-/m1/s1
InChIKeyFUIQWUZYZRVKRI-JGCGQSQUSA-N
XLogP5.30
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 91318323
(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione
CID 91033485
(5R)-5-[4-(4-hydroxybut-2-ynoxy)phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91078725
5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 91258994
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methylquinolin-6-yl)phenyl]imidazolidine-2,4-dione
CID 91571638
(5R)-5-(4-fluorophenyl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91099618
4-[4-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]phenyl]benzenesulfonamide
CID 91410877
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]imidazolidine-2,4-dione
CID 90714852
(5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(3-methyl-2-pyridinyl)phenyl]imidazolidine-2,4-dione
CID 123880370
(5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 91246364
5-[4-[2-(2-aminoethyl)phenyl]phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90972982
5-[4-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]phenyl]pyridine-2-carboxamide
CID 91035515

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione (CID 91458353) is (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione is CC#CCOc1ccc2cn(C[C@]3(c4ccc(-c5ccc6ccccc6c5)cc4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione?
The InChIKey is FUIQWUZYZRVKRI-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H25N3O4/c1-2-3-16-39-27-15-12-25-19-35(29(36)28(25)18-27)20-32(30(37)33-31(38)34-32)26-13-10-22(11-14-26)24-9-8-21-6-4-5-7-23(21)17-24/h4-15,17-19,36H,16,20H2,1H3,(H2,33,34,37,38)/t32-/m1/s1.
What are the key properties of (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione?
(5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione has a molecular weight of 515.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 91458353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).