1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

C33H33ClN2O9 — CID 157414676

About 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 157414676) has the molecular formula C33H33ClN2O9 and a molecular weight of 637.09 g/mol. Its IUPAC name is 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
• PubChem CID: 157414676
• Molecular Formula: C33H33ClN2O9
• Molecular Weight: 637.09 g/mol
• Exact Mass: 636.19
• IUPAC Name: 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
• SMILES: COc1cc2cc[nH]c(=O)c2cc1OC.COc1cc2ccnc(Cl)c2cc1OC.COc1ccc(/C=C/C(=O)O)cc1OC
• InChI: InChI=1S/C11H10ClNO2.C11H11NO3.C11H12O4/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2;1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2;1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-6H,1-2H3;3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,12,13)/b;;6-4+
• InChIKey: BORWYKRUHIXGLJ-DDKPUMFKSA-N
• XLogP: 6.25
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.09
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?

The IUPAC name of 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 157414676) is 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

What is the SMILES notation for 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?

The canonical SMILES for 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1cc2cc[nH]c(=O)c2cc1OC.COc1cc2ccnc(Cl)c2cc1OC.COc1ccc(/C=C/C(=O)O)cc1OC.

What is the InChIKey of 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?

The InChIKey is BORWYKRUHIXGLJ-DDKPUMFKSA-N. The full InChI is InChI=1S/C11H10ClNO2.C11H11NO3.C11H12O4/c1-14-9-5-7-3-4-13-11(12)8(7)6-10(9)15-2;1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2;1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-6H,1-2H3;3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,12,13)/b;;6-4+.

What are the key properties of 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?

1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 637.09 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 157414676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).