(5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione

C30H31N5O4 — CID 143510361

IUPAC(5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione
SMILESCC#CCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C4CCC5NN(C)C=C5C4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C30H31N5O4/c1-3-4-13-39-24-11-7-21-17-35(27(36)25(21)15-24)18-30(28(37)31-29(38)32-30)23-9-5-19(6-10-23)20-8-12-26-22(14-20)16-34(2)33-26/h5-7,9-11,15-16,20,26,33H,8,12-14,17-18H2,1-2H3,(H2,31,32,37,38)/t20?,26?,30-/m0/s1
InChIKeyGMPMRQBJWHJEHW-GXJLEPMTSA-N
MW525.61 g/mol
LogP2.75
Rot. Bonds6

About (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione

(5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 143510361) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione
PubChem CID143510361
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name(5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione
SMILESCC#CCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C4CCC5NN(C)C=C5C4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C30H31N5O4/c1-3-4-13-39-24-11-7-21-17-35(27(36)25(21)15-24)18-30(28(37)31-29(38)32-30)23-9-5-19(6-10-23)20-8-12-26-22(14-20)16-34(2)33-26/h5-7,9-11,15-16,20,26,33H,8,12-14,17-18H2,1-2H3,(H2,31,32,37,38)/t20?,26?,30-/m0/s1
InChIKeyGMPMRQBJWHJEHW-GXJLEPMTSA-N
XLogP2.75
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

(R)-5-((4-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 17754304
(R)-5-((3-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 17754779
(R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-2,5-dioxoimidazolidin-4-yl)ethynyl)benzonitrile
CID 17754781
(R)-5-(4-fluorophenyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 46845559
(R)-5-((3-isopropylphenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52941256
(R)-5-((2-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52942483
(R)-4-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-2,5-dioxoimidazolidin-4-yl)ethynyl)benzamide
CID 52942509
(R)-5-((4-acetylphenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52944923
(R)-5-((4-((4-ethylpiperazin-1-yl)methyl)phenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52947303
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((4-methoxyphenyl)ethynyl)imidazolidine-2,4-dione
CID 52947338
(R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-2,5-dioxoimidazolidin-4-yl)ethynyl)benzamide
CID 52947372
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(phenylethynyl)imidazolidine-2,4-dione
CID 52948549

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione (CID 143510361) is (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione is CC#CCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C4CCC5NN(C)C=C5C4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione?
The InChIKey is GMPMRQBJWHJEHW-GXJLEPMTSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-3-4-13-39-24-11-7-21-17-35(27(36)25(21)15-24)18-30(28(37)31-29(38)32-30)23-9-5-19(6-10-23)20-8-12-26-22(14-20)16-34(2)33-26/h5-7,9-11,15-16,20,26,33H,8,12-14,17-18H2,1-2H3,(H2,31,32,37,38)/t20?,26?,30-/m0/s1.
What are the key properties of (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione?
(5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 525.61 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-1,4,5,6,7,7a-hexahydroindazol-5-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143510361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).