(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione

C31H30N6O7 — CID 58041882

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(Nc4c(NCCN5CCOCC5)c(=O)c4=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H30N6O7/c1-43-22-7-4-20-17-37(28(40)23(20)16-22)18-31(29(41)34-30(42)35-31)9-8-19-2-5-21(6-3-19)33-25-24(26(38)27(25)39)32-10-11-36-12-14-44-15-13-36/h2-7,16,32-33H,10-15,17-18H2,1H3,(H2,34,35,41,42)/t31-/m1/s1
InChIKeyWNZOADFTOPLTQV-WJOKGBTCSA-N
MW598.62 g/mol
LogP0.36
Rot. Bonds9

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 58041882) has the molecular formula C31H30N6O7 and a molecular weight of 598.62 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]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-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID58041882
Molecular FormulaC31H30N6O7
Molecular Weight598.62 g/mol
Exact Mass598.22
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(Nc4c(NCCN5CCOCC5)c(=O)c4=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H30N6O7/c1-43-22-7-4-20-17-37(28(40)23(20)16-22)18-31(29(41)34-30(42)35-31)9-8-19-2-5-21(6-3-19)33-25-24(26(38)27(25)39)32-10-11-36-12-14-44-15-13-36/h2-7,16,32-33H,10-15,17-18H2,1H3,(H2,34,35,41,42)/t31-/m1/s1
InChIKeyWNZOADFTOPLTQV-WJOKGBTCSA-N
XLogP0.36
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.62
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]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-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione (CID 58041882) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]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-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]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-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(Nc4c(NCCN5CCOCC5)c(=O)c4=O)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-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is WNZOADFTOPLTQV-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H30N6O7/c1-43-22-7-4-20-17-37(28(40)23(20)16-22)18-31(29(41)34-30(42)35-31)9-8-19-2-5-21(6-3-19)33-25-24(26(38)27(25)39)32-10-11-36-12-14-44-15-13-36/h2-7,16,32-33H,10-15,17-18H2,1H3,(H2,34,35,41,42)/t31-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[2-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 598.62 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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-(2-morpholin-4-ylethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).