7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid

C30H28Cl2N4O3 — CID 163988732

About 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid

7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid (PubChem CID 163988732) has the molecular formula C30H28Cl2N4O3 and a molecular weight of 563.49 g/mol. Its IUPAC name is 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid
• PubChem CID: 163988732
• Molecular Formula: C30H28Cl2N4O3
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.15
• IUPAC Name: 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid
• SMILES: CCc1nc(C(=O)O)cc2ccc(N3CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)CC3)cc12
• InChI: InChI=1S/C30H28Cl2N4O3/c1-2-25-22-14-20(7-6-19(22)13-26(34-25)30(37)38)36-11-9-17(10-12-36)3-8-21-28(35-39-29(21)18-4-5-18)27-23(31)15-33-16-24(27)32/h3,6-8,13-18H,2,4-5,9-12H2,1H3,(H,37,38)/b8-3+
• InChIKey: TYQSVLGWYRREAV-FPYGCLRLSA-N
• XLogP: 7.66
• TPSA: 92.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid (CID 163988732) is 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid is CCc1nc(C(=O)O)cc2ccc(N3CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)CC3)cc12.

What is the InChIKey of 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid?

The InChIKey is TYQSVLGWYRREAV-FPYGCLRLSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3/c1-2-25-22-14-20(7-6-19(22)13-26(34-25)30(37)38)36-11-9-17(10-12-36)3-8-21-28(35-39-29(21)18-4-5-18)27-23(31)15-33-16-24(27)32/h3,6-8,13-18H,2,4-5,9-12H2,1H3,(H,37,38)/b8-3+.

What are the key properties of 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid?

7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid has a molecular weight of 563.49 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 163988732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).