5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one

C27H29N5O5 — CID 143990604

About 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one

5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143990604) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
• PubChem CID: 143990604
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
• SMILES: COc1ccc2c(c1)C(=O)N(C)C2.O=C1NC(=O)C(C#Cc2ccc(/C(=N\O)N3CCCCC3)cc2)N1
• InChI: InChI=1S/C17H18N4O3.C10H11NO2/c22-16-14(18-17(23)19-16)9-6-12-4-7-13(8-5-12)15(20-24)21-10-2-1-3-11-21;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-5,7-8,14,24H,1-3,10-11H2,(H2,18,19,22,23);3-5H,6H2,1-2H3/b20-15+
• InChIKey: PHONIXLONGXHGQ-QMGGKDRNSA-N
• XLogP: 2.15
• TPSA: 123.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The IUPAC name of 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one (CID 143990604) is 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one is COc1ccc2c(c1)C(=O)N(C)C2.O=C1NC(=O)C(C#Cc2ccc(/C(=N\O)N3CCCCC3)cc2)N1.

What is the InChIKey of 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The InChIKey is PHONIXLONGXHGQ-QMGGKDRNSA-N. The full InChI is InChI=1S/C17H18N4O3.C10H11NO2/c22-16-14(18-17(23)19-16)9-6-12-4-7-13(8-5-12)15(20-24)21-10-2-1-3-11-21;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-5,7-8,14,24H,1-3,10-11H2,(H2,18,19,22,23);3-5H,6H2,1-2H3/b20-15+;.

What are the key properties of 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 503.56 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143990604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).