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

C27H20N6O4 — CID 46200888

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(-c5ccncc5)n[nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H20N6O4/c1-37-19-4-3-18-14-33(24(34)21(18)13-19)15-27(25(35)29-26(36)30-27)9-6-16-2-5-20-22(12-16)31-32-23(20)17-7-10-28-11-8-17/h2-5,7-8,10-13H,14-15H2,1H3,(H,31,32)(H2,29,30,35,36)/t27-/m1/s1
InChIKeyWNNKWLPJIVJPIG-HHHXNRCGSA-N
MW492.50 g/mol
LogP2.22
Rot. Bonds4

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 46200888) has the molecular formula C27H20N6O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-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-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID46200888
Molecular FormulaC27H20N6O4
Molecular Weight492.50 g/mol
Exact Mass492.15
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(-c5ccncc5)n[nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H20N6O4/c1-37-19-4-3-18-14-33(24(34)21(18)13-19)15-27(25(35)29-26(36)30-27)9-6-16-2-5-20-22(12-16)31-32-23(20)17-7-10-28-11-8-17/h2-5,7-8,10-13H,14-15H2,1H3,(H,31,32)(H2,29,30,35,36)/t27-/m1/s1
InChIKeyWNNKWLPJIVJPIG-HHHXNRCGSA-N
XLogP2.22
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
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-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-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-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione (CID 46200888) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-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-pyridin-4-yl-1H-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-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(-c5ccncc5)n[nH]c4c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is WNNKWLPJIVJPIG-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H20N6O4/c1-37-19-4-3-18-14-33(24(34)21(18)13-19)15-27(25(35)29-26(36)30-27)9-6-16-2-5-20-22(12-16)31-32-23(20)17-7-10-28-11-8-17/h2-5,7-8,10-13H,14-15H2,1H3,(H,31,32)(H2,29,30,35,36)/t27-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 492.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyridin-4-yl-1H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).