(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione

C23H19N5O4 — CID 46200886

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(C)[nH]nc4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19N5O4/c1-13-17-6-3-14(9-19(17)27-26-13)7-8-23(21(30)24-22(31)25-23)12-28-11-15-4-5-16(32-2)10-18(15)20(28)29/h3-6,9-10H,11-12H2,1-2H3,(H,26,27)(H2,24,25,30,31)/t23-/m1/s1
InChIKeyNEXBICIFHWLETE-HSZRJFAPSA-N
MW429.44 g/mol
LogP1.47
Rot. Bonds3

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 46200886) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID46200886
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(C)[nH]nc4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19N5O4/c1-13-17-6-3-14(9-19(17)27-26-13)7-8-23(21(30)24-22(31)25-23)12-28-11-15-4-5-16(32-2)10-18(15)20(28)29/h3-6,9-10H,11-12H2,1-2H3,(H,26,27)(H2,24,25,30,31)/t23-/m1/s1
InChIKeyNEXBICIFHWLETE-HSZRJFAPSA-N
XLogP1.47
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione (CID 46200886) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(C)[nH]nc4c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is NEXBICIFHWLETE-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-13-17-6-3-14(9-19(17)27-26-13)7-8-23(21(30)24-22(31)25-23)12-28-11-15-4-5-16(32-2)10-18(15)20(28)29/h3-6,9-10H,11-12H2,1-2H3,(H,26,27)(H2,24,25,30,31)/t23-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 429.44 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).