1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C27H20N4O7 — CID 71265650

About 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265650) has the molecular formula C27H20N4O7 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265650
• Molecular Formula: C27H20N4O7
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.13
• IUPAC Name: 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)oc2ncccc12
• InChI: InChI=1S/C27H20N4O7/c1-14-6-3-4-7-16(14)15(2)35-26(34)30-20-17-8-5-13-28-21(17)36-18(20)9-10-19-29-22-23(37-19)31-24(38-22)27(11-12-27)25(32)33/h3-8,13,15H,11-12H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: HPVCCOMLBPALSJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 153.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265650) is 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)oc2ncccc12.

What is the InChIKey of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is HPVCCOMLBPALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O7/c1-14-6-3-4-7-16(14)15(2)35-26(34)30-20-17-8-5-13-28-21(17)36-18(20)9-10-19-29-22-23(37-19)31-24(38-22)27(11-12-27)25(32)33/h3-8,13,15H,11-12H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 512.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).