(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C32H34N6O5 — CID 58042017

IUPAC(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(C)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C32H34N6O5/c1-3-35-14-16-36(17-15-35)29(41)26-10-11-27(39)38(26)24-8-5-22(6-9-24)12-13-32(30(42)33-31(43)34-32)20-37-19-23-7-4-21(2)18-25(23)28(37)40/h4-9,18,26H,3,10-11,14-17,19-20H2,1-2H3,(H2,33,34,42,43)/t26?,32-/m1/s1
InChIKeyFODWUGGQMOLPCZ-WPNNEGNSSA-N
MW582.66 g/mol
LogP1.24
Rot. Bonds5

About (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58042017) has the molecular formula C32H34N6O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58042017
Molecular FormulaC32H34N6O5
Molecular Weight582.66 g/mol
Exact Mass582.26
IUPAC Name(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(C)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C32H34N6O5/c1-3-35-14-16-36(17-15-35)29(41)26-10-11-27(39)38(26)24-8-5-22(6-9-24)12-13-32(30(42)33-31(43)34-32)20-37-19-23-7-4-21(2)18-25(23)28(37)40/h4-9,18,26H,3,10-11,14-17,19-20H2,1-2H3,(H2,33,34,42,43)/t26?,32-/m1/s1
InChIKeyFODWUGGQMOLPCZ-WPNNEGNSSA-N
XLogP1.24
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58042017) is (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(C)cc5C4=O)NC(=O)NC3=O)cc2)CC1.
What is the InChIKey of (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is FODWUGGQMOLPCZ-WPNNEGNSSA-N. The full InChI is InChI=1S/C32H34N6O5/c1-3-35-14-16-36(17-15-35)29(41)26-10-11-27(39)38(26)24-8-5-22(6-9-24)12-13-32(30(42)33-31(43)34-32)20-37-19-23-7-4-21(2)18-25(23)28(37)40/h4-9,18,26H,3,10-11,14-17,19-20H2,1-2H3,(H2,33,34,42,43)/t26?,32-/m1/s1.
What are the key properties of (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 582.66 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58042017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).