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

C22H18N6O4 — CID 58041833

IUPAC(5R)-5-[2-(3-amino-1H-indazol-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)n[nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H18N6O4/c1-32-14-4-3-13-10-28(19(29)16(13)9-14)11-22(20(30)24-21(31)25-22)7-6-12-2-5-15-17(8-12)26-27-18(15)23/h2-5,8-9H,10-11H2,1H3,(H3,23,26,27)(H2,24,25,30,31)/t22-/m1/s1
InChIKeyJPSFKRZRXRUYJN-JOCHJYFZSA-N
MW430.42 g/mol
LogP0.74
Rot. Bonds3

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

(5R)-5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58041833) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is (5R)-5-[2-(3-amino-1H-indazol-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-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58041833
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name(5R)-5-[2-(3-amino-1H-indazol-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)n[nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H18N6O4/c1-32-14-4-3-13-10-28(19(29)16(13)9-14)11-22(20(30)24-21(31)25-22)7-6-12-2-5-15-17(8-12)26-27-18(15)23/h2-5,8-9H,10-11H2,1H3,(H3,23,26,27)(H2,24,25,30,31)/t22-/m1/s1
InChIKeyJPSFKRZRXRUYJN-JOCHJYFZSA-N
XLogP0.74
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.74
H-Bond Donors ≤ 54
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-(3-amino-1H-indazol-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-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58041833) is (5R)-5-[2-(3-amino-1H-indazol-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-1H-indazol-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-1H-indazol-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)n[nH]c4c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is JPSFKRZRXRUYJN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18N6O4/c1-32-14-4-3-13-10-28(19(29)16(13)9-14)11-22(20(30)24-21(31)25-22)7-6-12-2-5-15-17(8-12)26-27-18(15)23/h2-5,8-9H,10-11H2,1H3,(H3,23,26,27)(H2,24,25,30,31)/t22-/m1/s1.
What are the key properties of (5R)-5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 430.42 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).