(5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C115H120N26O20 — CID 157290607

About (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 157290607) has the molecular formula C115H120N26O20 and a molecular weight of 2186.39 g/mol. Its IUPAC name is (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 157290607
• Molecular Formula: C115H120N26O20
• Molecular Weight: 2186.39 g/mol
• Exact Mass: 2184.92
• IUPAC Name: (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(C(=NO)c2cnc(C#C[C@]3(CN4Cc5ccc(C)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1.COc1cc(C(=NO)N2CCN(c3cnccn3)CC2)cnc1C#C[C@]1(CN2Cc3ccc(C)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCC[C@@H]4C)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4[C@H](C)CCC[C@@H]4C)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C30H29N9O5.C29H31N5O5.C28H31N7O5.C28H29N5O5/c1-19-3-4-20-17-39(27(40)22(20)13-19)18-30(28(41)34-29(42)35-30)6-5-23-24(44-2)14-21(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25;1-18-5-4-6-19(2)34(18)25(32-38)21-9-7-20(8-10-21)13-14-29(27(36)30-28(37)31-29)17-33-16-22-11-12-23(39-3)15-24(22)26(33)35;1-4-33-9-11-34(12-10-33)24(32-39)20-14-23(40-3)22(29-15-20)7-8-28(26(37)30-27(38)31-28)17-35-16-19-6-5-18(2)13-21(19)25(35)36;1-18-5-3-4-14-33(18)24(31-37)20-8-6-19(7-9-20)12-13-28(26(35)29-27(36)30-28)17-32-16-21-10-11-22(38-2)15-23(21)25(32)34/h3-4,7-8,13-16,43H,9-12,17-18H2,1-2H3,(H2,34,35,41,42);7-12,15,18-19,38H,4-6,16-17H2,1-3H3,(H2,30,31,36,37);5-6,13-15,39H,4,9-12,16-17H2,1-3H3,(H2,30,31,37,38);6-11,15,18,37H,3-5,14,16-17H2,1-2H3,(H2,29,30,35,36)/t30-;18-,19+,29-;28-;18-,28+/m1110/s1
• InChIKey: BATIXLGCSWWOJQ-HBRAQPNDSA-N
• XLogP: 6.46
• TPSA: 552.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2186.39
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 157290607) is (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(C(=NO)c2cnc(C#C[C@]3(CN4Cc5ccc(C)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1.COc1cc(C(=NO)N2CCN(c3cnccn3)CC2)cnc1C#C[C@]1(CN2Cc3ccc(C)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCC[C@@H]4C)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4[C@H](C)CCC[C@@H]4C)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is BATIXLGCSWWOJQ-HBRAQPNDSA-N. The full InChI is InChI=1S/C30H29N9O5.C29H31N5O5.C28H31N7O5.C28H29N5O5/c1-19-3-4-20-17-39(27(40)22(20)13-19)18-30(28(41)34-29(42)35-30)6-5-23-24(44-2)14-21(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25;1-18-5-4-6-19(2)34(18)25(32-38)21-9-7-20(8-10-21)13-14-29(27(36)30-28(37)31-29)17-33-16-22-11-12-23(39-3)15-24(22)26(33)35;1-4-33-9-11-34(12-10-33)24(32-39)20-14-23(40-3)22(29-15-20)7-8-28(26(37)30-27(38)31-28)17-35-16-19-6-5-18(2)13-21(19)25(35)36;1-18-5-3-4-14-33(18)24(31-37)20-8-6-19(7-9-20)12-13-28(26(35)29-27(36)30-28)17-32-16-21-10-11-22(38-2)15-23(21)25(32)34/h3-4,7-8,13-16,43H,9-12,17-18H2,1-2H3,(H2,34,35,41,42);7-12,15,18-19,38H,4-6,16-17H2,1-3H3,(H2,30,31,36,37);5-6,13-15,39H,4,9-12,16-17H2,1-3H3,(H2,30,31,37,38);6-11,15,18,37H,3-5,14,16-17H2,1-2H3,(H2,29,30,35,36)/t30-;18-,19+,29-;28-;18-,28+/m1110/s1.

What are the key properties of (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 2186.39 g/mol, XLogP of 6.46, 18 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[C-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 157290607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).