5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one

C27H29N5O7 — CID 143991546

About 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one

5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143991546) has the molecular formula C27H29N5O7 and a molecular weight of 535.56 g/mol. Its IUPAC name is 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
• PubChem CID: 143991546
• Molecular Formula: C27H29N5O7
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
• SMILES: COc1ccc(N2CCCC(O)CC2=O)nc1C#CC1NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C)C2
• InChI: InChI=1S/C17H18N4O5.C10H11NO2/c1-26-13-6-7-14(21-8-2-3-10(22)9-15(21)23)18-11(13)4-5-12-16(24)20-17(25)19-12;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h6-7,10,12,22H,2-3,8-9H2,1H3,(H2,19,20,24,25);3-5H,6H2,1-2H3
• InChIKey: KUHIKPIVSLKANV-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The IUPAC name of 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one (CID 143991546) is 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one is COc1ccc(N2CCCC(O)CC2=O)nc1C#CC1NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C)C2.

What is the InChIKey of 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The InChIKey is KUHIKPIVSLKANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5.C10H11NO2/c1-26-13-6-7-14(21-8-2-3-10(22)9-15(21)23)18-11(13)4-5-12-16(24)20-17(25)19-12;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h6-7,10,12,22H,2-3,8-9H2,1H3,(H2,19,20,24,25);3-5H,6H2,1-2H3.

What are the key properties of 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 535.56 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143991546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).