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

C25H22N6O4 — CID 46200718

IUPAC(5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cc(N)n(C)n4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H22N6O4/c1-30-21(26)12-20(29-30)16-5-3-15(4-6-16)9-10-25(23(33)27-24(34)28-25)14-31-13-17-7-8-18(35-2)11-19(17)22(31)32/h3-8,11-12H,13-14,26H2,1-2H3,(H2,27,28,33,34)/t25-/m1/s1
InChIKeyCJKFIQYSCFUFPA-RUZDIDTESA-N
MW470.49 g/mol
LogP1.26
Rot. Bonds4

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

(5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46200718) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46200718
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name(5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cc(N)n(C)n4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H22N6O4/c1-30-21(26)12-20(29-30)16-5-3-15(4-6-16)9-10-25(23(33)27-24(34)28-25)14-31-13-17-7-8-18(35-2)11-19(17)22(31)32/h3-8,11-12H,13-14,26H2,1-2H3,(H2,27,28,33,34)/t25-/m1/s1
InChIKeyCJKFIQYSCFUFPA-RUZDIDTESA-N
XLogP1.26
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.26
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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Related Compounds

(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((1-methyl-1H-indazol-6-yl)ethynyl)imidazolidine-2,4-dione
CID 17754605
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)imidazolidine-2,4-dione
CID 49865168
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(1-methyl-1H-pyrazol-4-yl)imidazolidine-2,4-dione
CID 46881610
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(2-methyl-2H-indazol-6-yl)phenyl)imidazolidine-2,4-dione
CID 49865224
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]imidazolidine-2,4-dione
CID 49865287
(5R)-5-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46199013
(5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200565
(5R)-5-[2-(3-amino-1-methylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200566
(5R)-5-[2-[4-(3-amino-1H-pyrazol-5-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200719
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46200718) is (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]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#Cc3ccc(-c4cc(N)n(C)n4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is CJKFIQYSCFUFPA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22N6O4/c1-30-21(26)12-20(29-30)16-5-3-15(4-6-16)9-10-25(23(33)27-24(34)28-25)14-31-13-17-7-8-18(35-2)11-19(17)22(31)32/h3-8,11-12H,13-14,26H2,1-2H3,(H2,27,28,33,34)/t25-/m1/s1.
What are the key properties of (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 470.49 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).