N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide

C38H51N3O4 — CID 122188659

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide (PubChem CID 122188659) has the molecular formula C38H51N3O4 and a molecular weight of 613.84 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
• PubChem CID: 122188659
• Molecular Formula: C38H51N3O4
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.39
• IUPAC Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
• SMILES: CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
• InChI: InChI=1S/C38H51N3O4/c1-4-5-6-7-8-9-10-11-12-17-37(42)40-34-16-14-13-15-33(34)38(43)39-32-20-18-29(19-21-32)22-24-41-25-23-30-26-35(44-2)36(45-3)27-31(30)28-41/h13-16,18-21,26-27H,4-12,17,22-25,28H2,1-3H3,(H,39,43)(H,40,42)
• InChIKey: DGULRYKTCHEJJV-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	8.42
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 N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide?

The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide (CID 122188659) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide.

What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide?

The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide is CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1.

What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide?

The InChIKey is DGULRYKTCHEJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O4/c1-4-5-6-7-8-9-10-11-12-17-37(42)40-34-16-14-13-15-33(34)38(43)39-32-20-18-29(19-21-32)22-24-41-25-23-30-26-35(44-2)36(45-3)27-31(30)28-41/h13-16,18-21,26-27H,4-12,17,22-25,28H2,1-3H3,(H,39,43)(H,40,42).

What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide?

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide has a molecular weight of 613.84 g/mol, XLogP of 8.42, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide is sourced from PubChem (CID 122188659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).