2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C38H48N4O4S — CID 178156306

About 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 178156306) has the molecular formula C38H48N4O4S and a molecular weight of 656.89 g/mol. Its IUPAC name is 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 178156306
• Molecular Formula: C38H48N4O4S
• Molecular Weight: 656.89 g/mol
• Exact Mass: 656.34
• IUPAC Name: 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1cc2c(cc1OCCCCCCCCNCc1cccc(OCc3ccccc3)c1)C(C)(CC(=O)Nc1nccs1)NCC2
• InChI: InChI=1S/C38H48N4O4S/c1-38(26-36(43)42-37-40-20-22-47-37)33-25-35(34(44-2)24-31(33)17-19-41-38)45-21-11-6-4-3-5-10-18-39-27-30-15-12-16-32(23-30)46-28-29-13-8-7-9-14-29/h7-9,12-16,20,22-25,39,41H,3-6,10-11,17-19,21,26-28H2,1-2H3,(H,40,42,43)
• InChIKey: JYQKQIUJOHZAMB-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 93.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.89
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 178156306) is 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is COc1cc2c(cc1OCCCCCCCCNCc1cccc(OCc3ccccc3)c1)C(C)(CC(=O)Nc1nccs1)NCC2.

What is the InChIKey of 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is JYQKQIUJOHZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O4S/c1-38(26-36(43)42-37-40-20-22-47-37)33-25-35(34(44-2)24-31(33)17-19-41-38)45-21-11-6-4-3-5-10-18-39-27-30-15-12-16-32(23-30)46-28-29-13-8-7-9-14-29/h7-9,12-16,20,22-25,39,41H,3-6,10-11,17-19,21,26-28H2,1-2H3,(H,40,42,43).

What are the key properties of 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 656.89 g/mol, XLogP of 7.63, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methoxy-1-methyl-7-[8-[(3-phenylmethoxyphenyl)methylamino]octoxy]-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 178156306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).