2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid

C33H29ClN2O6 — CID 89030031

About 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid

2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid (PubChem CID 89030031) has the molecular formula C33H29ClN2O6 and a molecular weight of 585.06 g/mol. Its IUPAC name is 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
• PubChem CID: 89030031
• Molecular Formula: C33H29ClN2O6
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.17
• IUPAC Name: 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H](CO)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C33H29ClN2O6/c34-25-16-14-24(15-17-25)31-30(32(40)35-42-20-22-12-10-21(11-13-22)18-29(38)39)26-8-4-5-9-27(26)33(41)36(31)28(19-37)23-6-2-1-3-7-23/h1-17,28,30-31,37H,18-20H2,(H,35,40)(H,38,39)/t28-,30-,31+/m1/s1
• InChIKey: JNUXNDGWYKQERU-HQMADOEBSA-N
• XLogP: 5.23
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid (CID 89030031) is 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H](CO)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The InChIKey is JNUXNDGWYKQERU-HQMADOEBSA-N. The full InChI is InChI=1S/C33H29ClN2O6/c34-25-16-14-24(15-17-25)31-30(32(40)35-42-20-22-12-10-21(11-13-22)18-29(38)39)26-8-4-5-9-27(26)33(41)36(31)28(19-37)23-6-2-1-3-7-23/h1-17,28,30-31,37H,18-20H2,(H,35,40)(H,38,39)/t28-,30-,31+/m1/s1.

What are the key properties of 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid has a molecular weight of 585.06 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 89030031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).