2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid

C26H22Cl2N2O6 — CID 130193377

About 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid

2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid (PubChem CID 130193377) has the molecular formula C26H22Cl2N2O6 and a molecular weight of 529.38 g/mol. Its IUPAC name is 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
• PubChem CID: 130193377
• Molecular Formula: C26H22Cl2N2O6
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.09
• IUPAC Name: 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
• SMILES: COc1ccc2c(c1)[C@@H](C(=O)NOCc1ccc(CC(=O)O)cc1)[C@H](c1ccc(Cl)cc1Cl)NC2=O
• InChI: InChI=1S/C26H22Cl2N2O6/c1-35-17-7-9-18-20(12-17)23(24(29-25(18)33)19-8-6-16(27)11-21(19)28)26(34)30-36-13-15-4-2-14(3-5-15)10-22(31)32/h2-9,11-12,23-24H,10,13H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t23-,24+/m1/s1
• InChIKey: HUZKMLICAQQHAG-RPWUZVMVSA-N
• XLogP: 4.45
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	4.45
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-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid (CID 130193377) is 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid is COc1ccc2c(c1)[C@@H](C(=O)NOCc1ccc(CC(=O)O)cc1)[C@H](c1ccc(Cl)cc1Cl)NC2=O.

What is the InChIKey of 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The InChIKey is HUZKMLICAQQHAG-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H22Cl2N2O6/c1-35-17-7-9-18-20(12-17)23(24(29-25(18)33)19-8-6-16(27)11-21(19)28)26(34)30-36-13-15-4-2-14(3-5-15)10-22(31)32/h2-9,11-12,23-24H,10,13H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t23-,24+/m1/s1.

What are the key properties of 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid has a molecular weight of 529.38 g/mol, XLogP of 4.45, 8 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-(2,4-dichlorophenyl)-6-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 130193377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).