2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid

C30H28ClN3O5 — CID 71266544

About 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid

2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid (PubChem CID 71266544) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid
• PubChem CID: 71266544
• Molecular Formula: C30H28ClN3O5
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2CCNC3)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C30H28ClN3O5/c1-17-28(33-30(37)38-18(2)21-5-3-4-6-26(21)31)29(39-34-17)24-12-11-22(25-16-32-14-13-23(24)25)20-9-7-19(8-10-20)15-27(35)36/h3-12,18,32H,13-16H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: LJISROYGVPOKFZ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid (CID 71266544) is 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2CCNC3)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid?

The InChIKey is LJISROYGVPOKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c1-17-28(33-30(37)38-18(2)21-5-3-4-6-26(21)31)29(39-34-17)24-12-11-22(25-16-32-14-13-23(24)25)20-9-7-19(8-10-20)15-27(35)36/h3-12,18,32H,13-16H2,1-2H3,(H,33,37)(H,35,36).

What are the key properties of 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid?

2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid has a molecular weight of 546.02 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 71266544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).