(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione

C25H25N5O4 — CID 52949743

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H25N5O4/c1-34-20-7-4-18-15-30(22(31)21(18)14-20)16-25(23(32)27-24(33)28-25)9-8-17-2-5-19(6-3-17)29-12-10-26-11-13-29/h2-7,14,26H,10-13,15-16H2,1H3,(H2,27,28,32,33)/t25-/m1/s1
InChIKeyPYTXPVHJIDYQEO-RUZDIDTESA-N
MW459.51 g/mol
LogP0.69
Rot. Bonds4

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 52949743) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione
PubChem CID52949743
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H25N5O4/c1-34-20-7-4-18-15-30(22(31)21(18)14-20)16-25(23(32)27-24(33)28-25)9-8-17-2-5-19(6-3-17)29-12-10-26-11-13-29/h2-7,14,26H,10-13,15-16H2,1H3,(H2,27,28,32,33)/t25-/m1/s1
InChIKeyPYTXPVHJIDYQEO-RUZDIDTESA-N
XLogP0.69
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 50.69
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-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]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-((4-ethylpiperazin-1-yl)(hydroxyimino)methyl)phenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52943632
(R)-5-((4-acetylphenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52944923
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)ethynyl)imidazolidine-2,4-dione
CID 52945321
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione (CID 52949743) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is PYTXPVHJIDYQEO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25N5O4/c1-34-20-7-4-18-15-30(22(31)21(18)14-20)16-25(23(32)27-24(33)28-25)9-8-17-2-5-19(6-3-17)29-12-10-26-11-13-29/h2-7,14,26H,10-13,15-16H2,1H3,(H2,27,28,32,33)/t25-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 459.51 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52949743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).