3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C42H41ClN8O4 — CID 167607094

About 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167607094) has the molecular formula C42H41ClN8O4 and a molecular weight of 757.30 g/mol. Its IUPAC name is 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167607094
• Molecular Formula: C42H41ClN8O4
• Molecular Weight: 757.30 g/mol
• Exact Mass: 756.29
• IUPAC Name: 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3cc4ccccc4cn3)c2)cc(C)c1C.Clc1cc2ccccc2cn1
• InChI: InChI=1S/C21H20N4O.C12H15N3O3.C9H6ClN/c1-14-8-18(10-19(26-3)15(14)2)25-12-21(23-13-25)24-20-9-16-6-4-5-7-17(16)11-22-20;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;10-9-5-7-3-1-2-4-8(7)6-11-9/h4-13H,1-3H3,(H,22,24);4-7H,13H2,1-3H3;1-6H
• InChIKey: KNJXVTLUBGBFNY-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.30
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167607094) is 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3cc4ccccc4cn3)c2)cc(C)c1C.Clc1cc2ccccc2cn1.

What is the InChIKey of 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is KNJXVTLUBGBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O.C12H15N3O3.C9H6ClN/c1-14-8-18(10-19(26-3)15(14)2)25-12-21(23-13-25)24-20-9-16-6-4-5-7-17(16)11-22-20;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;10-9-5-7-3-1-2-4-8(7)6-11-9/h4-13H,1-3H3,(H,22,24);4-7H,13H2,1-3H3;1-6H.

What are the key properties of 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 757.30 g/mol, XLogP of 9.16, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloroisoquinoline;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]isoquinolin-3-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167607094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).