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

C23H20N6O4 — CID 46200722

IUPAC(5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)nn(C)c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H20N6O4/c1-28-18-9-13(3-6-16(18)19(24)27-28)7-8-23(21(31)25-22(32)26-23)12-29-11-14-4-5-15(33-2)10-17(14)20(29)30/h3-6,9-10H,11-12H2,1-2H3,(H2,24,27)(H2,25,26,31,32)/t23-/m1/s1
InChIKeyXCEQFNMMPTYJEH-HSZRJFAPSA-N
MW444.45 g/mol
LogP0.75
Rot. Bonds3

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

(5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46200722) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is (5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46200722
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name(5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)nn(C)c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H20N6O4/c1-28-18-9-13(3-6-16(18)19(24)27-28)7-8-23(21(31)25-22(32)26-23)12-29-11-14-4-5-15(33-2)10-17(14)20(29)30/h3-6,9-10H,11-12H2,1-2H3,(H2,24,27)(H2,25,26,31,32)/t23-/m1/s1
InChIKeyXCEQFNMMPTYJEH-HSZRJFAPSA-N
XLogP0.75
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 50.75
H-Bond Donors ≤ 53
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-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46200722) is (5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)nn(C)c4c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is XCEQFNMMPTYJEH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-28-18-9-13(3-6-16(18)19(24)27-28)7-8-23(21(31)25-22(32)26-23)12-29-11-14-4-5-15(33-2)10-17(14)20(29)30/h3-6,9-10H,11-12H2,1-2H3,(H2,24,27)(H2,25,26,31,32)/t23-/m1/s1.
What are the key properties of (5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 444.45 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).