(5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

C86H72ClN17O17S — CID 162154537

About (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

(5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (PubChem CID 162154537) has the molecular formula C86H72ClN17O17S and a molecular weight of 1683.14 g/mol. Its IUPAC name is (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 162154537
• Molecular Formula: C86H72ClN17O17S
• Molecular Weight: 1683.14 g/mol
• Exact Mass: 1681.47
• IUPAC Name: (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C=NO)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc4nc(C)[nH]c4c3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(Cl)s3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2=O
• InChI: InChI=1S/C23H20N6O4.C22H18N4O5.C21H18N4O4.C20H16ClN3O4S/c1-12-14(9-24-19-18(12)25-13(2)26-19)6-7-23(21(31)27-22(32)28-23)11-29-10-15-4-5-16(33-3)8-17(15)20(29)30;1-31-17-7-6-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)9-8-14-2-4-15(5-3-14)11-23-30;1-29-16-4-5-17-15(11-16)7-10-25(18(17)26)13-21(19(27)23-20(28)24-21)8-6-14-3-2-9-22-12-14;1-28-13-2-4-15-12(10-13)7-9-24(17(15)25)11-20(18(26)22-19(27)23-20)8-6-14-3-5-16(21)29-14/h4-5,8-9H,10-11H2,1-3H3,(H,24,25,26)(H2,27,28,31,32);2-7,10-11,30H,12-13H2,1H3,(H2,24,25,28,29);2-5,9,11-12H,7,10,13H2,1H3,(H2,23,24,27,28);2-5,10H,7,9,11H2,1H3,(H2,22,23,26,27)/t23-;22-;21-;20-/m0111/s1
• InChIKey: ZLQNCYLVADZISP-BXXKIAQISA-N
• XLogP: 5.01
• TPSA: 438.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1683.14
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (CID 162154537) is (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C=NO)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc4nc(C)[nH]c4c3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(Cl)s3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2=O.

What is the InChIKey of (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The InChIKey is ZLQNCYLVADZISP-BXXKIAQISA-N. The full InChI is InChI=1S/C23H20N6O4.C22H18N4O5.C21H18N4O4.C20H16ClN3O4S/c1-12-14(9-24-19-18(12)25-13(2)26-19)6-7-23(21(31)27-22(32)28-23)11-29-10-15-4-5-16(33-3)8-17(15)20(29)30;1-31-17-7-6-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)9-8-14-2-4-15(5-3-14)11-23-30;1-29-16-4-5-17-15(11-16)7-10-25(18(17)26)13-21(19(27)23-20(28)24-21)8-6-14-3-2-9-22-12-14;1-28-13-2-4-15-12(10-13)7-9-24(17(15)25)11-20(18(26)22-19(27)23-20)8-6-14-3-5-16(21)29-14/h4-5,8-9H,10-11H2,1-3H3,(H,24,25,26)(H2,27,28,31,32);2-7,10-11,30H,12-13H2,1H3,(H2,24,25,28,29);2-5,9,11-12H,7,10,13H2,1H3,(H2,23,24,27,28);2-5,10H,7,9,11H2,1H3,(H2,22,23,26,27)/t23-;22-;21-;20-/m0111/s1.

What are the key properties of (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

(5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 1683.14 g/mol, XLogP of 5.01, 13 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 162154537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).