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

C82H83N17O16 — CID 158719047

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

(5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 158719047) has the molecular formula C82H83N17O16 and a molecular weight of 1562.67 g/mol. Its IUPAC name is (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 158719047
• Molecular Formula: C82H83N17O16
• Molecular Weight: 1562.67 g/mol
• Exact Mass: 1561.62
• IUPAC Name: (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(C(=NO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCC(=O)CC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCC[C@@H]4C)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C28H29N5O5.C27H29N7O5.C27H25N5O6/c1-18-5-3-4-14-33(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;1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35;1-38-21-7-6-19-15-32(24(34)22(19)14-21)16-27(25(35)28-26(36)29-27)11-8-17-2-4-18(5-3-17)23(30-37)31-12-9-20(33)10-13-31/h6-11,15,18,37H,3-5,14,16-17H2,1-2H3,(H2,29,30,35,36);4-7,14-15,38H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37);2-7,14,37H,9-10,12-13,15-16H2,1H3,(H2,28,29,35,36)/t18-,28+;2*27-/m011/s1
• InChIKey: IJRIKAFKIPVGJS-GJVDIHQQSA-N
• XLogP: 3.82
• TPSA: 403.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.67
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 158719047) is (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]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-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(C(=NO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCC(=O)CC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCC[C@@H]4C)cc3)NC(=O)NC1=O)C2.

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

The InChIKey is IJRIKAFKIPVGJS-GJVDIHQQSA-N. The full InChI is InChI=1S/C28H29N5O5.C27H29N7O5.C27H25N5O6/c1-18-5-3-4-14-33(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;1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35;1-38-21-7-6-19-15-32(24(34)22(19)14-21)16-27(25(35)28-26(36)29-27)11-8-17-2-4-18(5-3-17)23(30-37)31-12-9-20(33)10-13-31/h6-11,15,18,37H,3-5,14,16-17H2,1-2H3,(H2,29,30,35,36);4-7,14-15,38H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37);2-7,14,37H,9-10,12-13,15-16H2,1H3,(H2,28,29,35,36)/t18-,28+;2*27-/m011/s1.

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

(5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 1562.67 g/mol, XLogP of 3.82, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-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-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158719047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).