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

C26H18N4O7 — CID 71266938

About 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]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-[(2-methylphenyl)methoxycarbonylamino]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 71266938) has the molecular formula C26H18N4O7 and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]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-[(2-methylphenyl)methoxycarbonylamino]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: 71266938
• Molecular Formula: C26H18N4O7
• Molecular Weight: 498.45 g/mol
• Exact Mass: 498.12
• IUPAC Name: 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1COC(=O)Nc1c(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)oc2ncccc12
• InChI: InChI=1S/C26H18N4O7/c1-14-5-2-3-6-15(14)13-34-25(33)29-19-16-7-4-12-27-20(16)35-17(19)8-9-18-28-21-22(36-18)30-23(37-21)26(10-11-26)24(31)32/h2-7,12H,10-11,13H2,1H3,(H,29,33)(H,31,32)
• InChIKey: QZOLWHYVONNIJI-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 153.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	4.53
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-[(2-methylphenyl)methoxycarbonylamino]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-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71266938) is 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]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-[(2-methylphenyl)methoxycarbonylamino]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-[(2-methylphenyl)methoxycarbonylamino]furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)oc2ncccc12.

What is the InChIKey of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]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 QZOLWHYVONNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O7/c1-14-5-2-3-6-15(14)13-34-25(33)29-19-16-7-4-12-27-20(16)35-17(19)8-9-18-28-21-22(36-18)30-23(37-21)26(10-11-26)24(31)32/h2-7,12H,10-11,13H2,1H3,(H,29,33)(H,31,32).

What are the key properties of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]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-[(2-methylphenyl)methoxycarbonylamino]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 498.45 g/mol, XLogP of 4.53, 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-[(2-methylphenyl)methoxycarbonylamino]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 71266938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).