methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate

C30H22N4O4 — CID 139376094

About methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate

methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate (PubChem CID 139376094) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate
• PubChem CID: 139376094
• Molecular Formula: C30H22N4O4
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.16
• IUPAC Name: methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2ccccn2)c2ccccc2)C3)cn1
• InChI: InChI=1S/C30H22N4O4/c1-38-30(37)25-15-13-21(18-32-25)11-10-20-12-14-23-19-34(29(36)24(23)17-20)27(22-7-3-2-4-8-22)28(35)33-26-9-5-6-16-31-26/h2-9,12-18,27H,19H2,1H3,(H,31,33,35)
• InChIKey: GBYXZOJLBNCXQM-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate (CID 139376094) is methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate is COC(=O)c1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2ccccn2)c2ccccc2)C3)cn1.

What is the InChIKey of methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate?

The InChIKey is GBYXZOJLBNCXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O4/c1-38-30(37)25-15-13-21(18-32-25)11-10-20-12-14-23-19-34(29(36)24(23)17-20)27(22-7-3-2-4-8-22)28(35)33-26-9-5-6-16-31-26/h2-9,12-18,27H,19H2,1H3,(H,31,33,35).

What are the key properties of methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate?

methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 139376094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).