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

C25H16N4O7 — CID 71266911

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

1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266911) has the molecular formula C25H16N4O7 and a molecular weight of 484.42 g/mol. Its IUPAC name is 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266911
• Molecular Formula: C25H16N4O7
• Molecular Weight: 484.42 g/mol
• Exact Mass: 484.10
• IUPAC Name: 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)oc2ncccc12)OCc1ccccc1
• InChI: InChI=1S/C25H16N4O7/c30-23(31)25(10-11-25)22-29-19-21(36-22)35-17(27-19)9-8-16-18(15-7-4-12-26-20(15)34-16)28-24(32)33-13-14-5-2-1-3-6-14/h1-7,12H,10-11,13H2,(H,28,32)(H,30,31)
• InChIKey: XCIGUNKNVASJCG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 153.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	4.22
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-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71266911) is 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)oc2ncccc12)OCc1ccccc1.

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

The InChIKey is XCIGUNKNVASJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O7/c30-23(31)25(10-11-25)22-29-19-21(36-22)35-17(27-19)9-8-16-18(15-7-4-12-26-20(15)34-16)28-24(32)33-13-14-5-2-1-3-6-14/h1-7,12H,10-11,13H2,(H,28,32)(H,30,31).

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

1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 484.42 g/mol, XLogP of 4.22, 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-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).