2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid

C30H29Cl2N3O5 — CID 138602446

About 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid

2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid (PubChem CID 138602446) has the molecular formula C30H29Cl2N3O5 and a molecular weight of 582.48 g/mol. Its IUPAC name is 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid
• PubChem CID: 138602446
• Molecular Formula: C30H29Cl2N3O5
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.15
• IUPAC Name: 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid
• SMILES: O=C(O)COCc1ccc(C#CC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cn1
• InChI: InChI=1S/C30H29Cl2N3O5/c31-23-14-33-15-24(32)26(23)27-22(28(40-35-27)20-2-3-20)17-39-30-10-7-29(8-11-30,9-12-30)6-5-19-1-4-21(34-13-19)16-38-18-25(36)37/h1,4,13-15,20H,2-3,7-12,16-18H2,(H,36,37)
• InChIKey: PLHOKKPKPZKPEH-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid?

The IUPAC name of 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid (CID 138602446) is 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid.

What is the SMILES notation for 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid?

The canonical SMILES for 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid is O=C(O)COCc1ccc(C#CC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cn1.

What is the InChIKey of 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid?

The InChIKey is PLHOKKPKPZKPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5/c31-23-14-33-15-24(32)26(23)27-22(28(40-35-27)20-2-3-20)17-39-30-10-7-29(8-11-30,9-12-30)6-5-19-1-4-21(34-13-19)16-38-18-25(36)37/h1,4,13-15,20H,2-3,7-12,16-18H2,(H,36,37).

What are the key properties of 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid?

2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid has a molecular weight of 582.48 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-2-pyridinyl]methoxy]acetic acid is sourced from PubChem (CID 138602446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).