(5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione

C89H72N19O16S+ — CID 162118490

About (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione

(5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione (PubChem CID 162118490) has the molecular formula C89H72N19O16S+ and a molecular weight of 1695.74 g/mol. Its IUPAC name is (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 162118490
• Molecular Formula: C89H72N19O16S+
• Molecular Weight: 1695.74 g/mol
• Exact Mass: 1694.51
• IUPAC Name: (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#CC3=[N+]=C=C(C4CC4)C=C3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(C)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4cnn(C)c4)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncnc4ccccc34)NC(=O)NC1=O)C2
• InChI: InChI=1S/C24H20N6O4.C23H17N5O4.C23H18N4O4.C19H16N4O4S/c1-29-12-18(11-26-29)17-7-15(9-25-10-17)5-6-24(22(32)27-23(33)28-24)14-30-13-16-3-4-19(34-2)8-20(16)21(30)31;1-32-15-7-6-14-11-28(20(29)17(14)10-15)12-23(21(30)26-22(31)27-23)9-8-19-16-4-2-3-5-18(16)24-13-25-19;1-31-18-7-5-16-12-27(20(28)19(16)10-18)13-23(21(29)25-22(30)26-23)9-8-17-6-4-15(11-24-17)14-2-3-14;1-11-20-8-14(28-11)5-6-19(17(25)21-18(26)22-19)10-23-9-12-3-4-13(27-2)7-15(12)16(23)24/h3-4,7-12H,13-14H2,1-2H3,(H2,27,28,32,33);2-7,10,13H,11-12H2,1H3,(H2,26,27,30,31);4-7,10,14H,2-3,12-13H2,1H3,(H-,25,26,29,30);3-4,7-8H,9-10H2,1-2H3,(H2,21,22,25,26)/p+1/t24-;2*23-;19-/m1111/s1
• InChIKey: RWYKONWWIFVLBQ-USGNSPHPSA-O
• XLogP: 3.66
• TPSA: 434.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.74
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione (CID 162118490) is (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#CC3=[N+]=C=C(C4CC4)C=C3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(C)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4cnn(C)c4)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncnc4ccccc34)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione?

The InChIKey is RWYKONWWIFVLBQ-USGNSPHPSA-O. The full InChI is InChI=1S/C24H20N6O4.C23H17N5O4.C23H18N4O4.C19H16N4O4S/c1-29-12-18(11-26-29)17-7-15(9-25-10-17)5-6-24(22(32)27-23(33)28-24)14-30-13-16-3-4-19(34-2)8-20(16)21(30)31;1-32-15-7-6-14-11-28(20(29)17(14)10-15)12-23(21(30)26-22(31)27-23)9-8-19-16-4-2-3-5-18(16)24-13-25-19;1-31-18-7-5-16-12-27(20(28)19(16)10-18)13-23(21(29)25-22(30)26-23)9-8-17-6-4-15(11-24-17)14-2-3-14;1-11-20-8-14(28-11)5-6-19(17(25)21-18(26)22-19)10-23-9-12-3-4-13(27-2)7-15(12)16(23)24/h3-4,7-12H,13-14H2,1-2H3,(H2,27,28,32,33);2-7,10,13H,11-12H2,1H3,(H2,26,27,30,31);4-7,10,14H,2-3,12-13H2,1H3,(H-,25,26,29,30);3-4,7-8H,9-10H2,1-2H3,(H2,21,22,25,26)/p+1/t24-;2*23-;19-/m1111/s1.

What are the key properties of (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione?

(5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 1695.74 g/mol, XLogP of 3.66, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(5-cyclopropylpyridin-1-ium-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinazolin-4-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 162118490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).