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

C31H32N6O6 — CID 58041880

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H32N6O6/c1-34-13-15-35(16-14-34)28(40)25-9-10-26(38)37(25)22-6-3-20(4-7-22)11-12-31(29(41)32-30(42)33-31)19-36-18-21-5-8-23(43-2)17-24(21)27(36)39/h3-8,17,25H,9-10,13-16,18-19H2,1-2H3,(H2,32,33,41,42)/t25?,31-/m1/s1
InChIKeyGLMVHKDHYPQGMA-LDCRUHPQSA-N
MW584.63 g/mol
LogP0.55
Rot. Bonds5

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 58041880) has the molecular formula C31H32N6O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID58041880
Molecular FormulaC31H32N6O6
Molecular Weight584.63 g/mol
Exact Mass584.24
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H32N6O6/c1-34-13-15-35(16-14-34)28(40)25-9-10-26(38)37(25)22-6-3-20(4-7-22)11-12-31(29(41)32-30(42)33-31)19-36-18-21-5-8-23(43-2)17-24(21)27(36)39/h3-8,17,25H,9-10,13-16,18-19H2,1-2H3,(H2,32,33,41,42)/t25?,31-/m1/s1
InChIKeyGLMVHKDHYPQGMA-LDCRUHPQSA-N
XLogP0.55
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione (CID 58041880) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]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-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)N4CCN(C)CC4)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-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is GLMVHKDHYPQGMA-LDCRUHPQSA-N. The full InChI is InChI=1S/C31H32N6O6/c1-34-13-15-35(16-14-34)28(40)25-9-10-26(38)37(25)22-6-3-20(4-7-22)11-12-31(29(41)32-30(42)33-31)19-36-18-21-5-8-23(43-2)17-24(21)27(36)39/h3-8,17,25H,9-10,13-16,18-19H2,1-2H3,(H2,32,33,41,42)/t25?,31-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 584.63 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-(4-methylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).