2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide

C34H38Cl2N4O2 — CID 10077403

About 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide

2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10077403) has the molecular formula C34H38Cl2N4O2 and a molecular weight of 605.61 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
• PubChem CID: 10077403
• Molecular Formula: C34H38Cl2N4O2
• Molecular Weight: 605.61 g/mol
• Exact Mass: 604.24
• IUPAC Name: 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide
• SMILES: N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(CCCCCO)CC2)c1
• InChI: InChI=1S/C34H38Cl2N4O2/c35-29-19-30(36)21-31(20-29)38-33(42)23-40-15-11-28-18-27(26-6-4-5-24(17-26)22-37)7-8-32(28)34(40)25-9-13-39(14-10-25)12-2-1-3-16-41/h4-8,17-21,25,34,41H,1-3,9-16,23H2,(H,38,42)
• InChIKey: PAKQKODTRSUOFG-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?

The IUPAC name of 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 10077403) is 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?

The canonical SMILES for 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide is N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(CCCCCO)CC2)c1.

What is the InChIKey of 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?

The InChIKey is PAKQKODTRSUOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N4O2/c35-29-19-30(36)21-31(20-29)38-33(42)23-40-15-11-28-18-27(26-6-4-5-24(17-26)22-37)7-8-32(28)34(40)25-9-13-39(14-10-25)12-2-1-3-16-41/h4-8,17-21,25,34,41H,1-3,9-16,23H2,(H,38,42).

What are the key properties of 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide?

2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 605.61 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-cyanophenyl)-1-[1-(5-hydroxypentyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10077403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).