(5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

C105H109N21O19 — CID 158091592

About (5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

(5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (PubChem CID 158091592) has the molecular formula C105H109N21O19 and a molecular weight of 1969.15 g/mol. Its IUPAC name is (5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-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-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 158091592
• Molecular Formula: C105H109N21O19
• Molecular Weight: 1969.15 g/mol
• Exact Mass: 1967.82
• IUPAC Name: (5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-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#Cc3cccnc3)NC(=O)NC1=O)CC2.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCN(C)CC4)cc3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(C(=NO)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(C(=NO)N4CCOCC4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C29H32N6O5.C28H30N6O5.C27H29N5O5.C21H18N4O4/c1-33-13-3-14-34(17-16-33)25(32-39)21-6-4-20(5-7-21)10-12-29(27(37)30-28(38)31-29)19-35-15-11-22-18-23(40-2)8-9-24(22)26(35)36;1-32-13-15-33(16-14-32)24(31-38)20-5-3-19(4-6-20)9-11-28(26(36)29-27(37)30-28)18-34-12-10-21-17-22(39-2)7-8-23(21)25(34)35;1-36-23-7-6-22-17-31(11-9-21(22)16-23)18-27(25(33)28-26(34)29-27)10-8-19-2-4-20(5-3-19)24(30-35)32-12-14-37-15-13-32;1-29-16-5-4-15-7-10-25(18(26)17(15)11-16)13-21(19(27)23-20(28)24-21)8-6-14-3-2-9-22-12-14/h4-9,18,39H,3,11,13-17,19H2,1-2H3,(H2,30,31,37,38);3-8,17,38H,10,12-16,18H2,1-2H3,(H2,29,30,36,37);2-7,16,35H,9,11-15,17-18H2,1H3,(H2,28,29,33,34);2-5,9,11-12H,7,10,13H2,1H3,(H2,23,24,27,28)/t29-;28-;27-;21-/m1111/s1
• InChIKey: FODZLIHJDABNIN-SZVUDAFISA-N
• XLogP: 3.67
• TPSA: 469.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.15
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-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-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (CID 158091592) is (5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-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-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-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-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-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#Cc3cccnc3)NC(=O)NC1=O)CC2.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCN(C)CC4)cc3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(C(=NO)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(C(=NO)N4CCOCC4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The InChIKey is FODZLIHJDABNIN-SZVUDAFISA-N. The full InChI is InChI=1S/C29H32N6O5.C28H30N6O5.C27H29N5O5.C21H18N4O4/c1-33-13-3-14-34(17-16-33)25(32-39)21-6-4-20(5-7-21)10-12-29(27(37)30-28(38)31-29)19-35-15-11-22-18-23(40-2)8-9-24(22)26(35)36;1-32-13-15-33(16-14-32)24(31-38)20-5-3-19(4-6-20)9-11-28(26(36)29-27(37)30-28)18-34-12-10-21-17-22(39-2)7-8-23(21)25(34)35;1-36-23-7-6-22-17-31(11-9-21(22)16-23)18-27(25(33)28-26(34)29-27)10-8-19-2-4-20(5-3-19)24(30-35)32-12-14-37-15-13-32;1-29-16-5-4-15-7-10-25(18(26)17(15)11-16)13-21(19(27)23-20(28)24-21)8-6-14-3-2-9-22-12-14/h4-9,18,39H,3,11,13-17,19H2,1-2H3,(H2,30,31,37,38);3-8,17,38H,10,12-16,18H2,1-2H3,(H2,29,30,36,37);2-7,16,35H,9,11-15,17-18H2,1H3,(H2,28,29,33,34);2-5,9,11-12H,7,10,13H2,1H3,(H2,23,24,27,28)/t29-;28-;27-;21-/m1111/s1.

What are the key properties of (5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

(5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 1969.15 g/mol, XLogP of 3.67, 15 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 158091592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).