2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine

C25H30Cl2N4O2 — CID 129158065

About 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine

2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine (PubChem CID 129158065) has the molecular formula C25H30Cl2N4O2 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine
• PubChem CID: 129158065
• Molecular Formula: C25H30Cl2N4O2
• Molecular Weight: 489.45 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCN)cn3)c2)C1
• InChI: InChI=1S/C25H30Cl2N4O2/c1-30-14-22(21-12-20(26)13-24(27)23(21)15-30)18-3-2-4-19(11-18)25-16-31(17-29-25)6-8-33-10-9-32-7-5-28/h2-4,11-13,16-17,22H,5-10,14-15,28H2,1H3/t22-/m0/s1
• InChIKey: PSUCBPLXMNOXHV-QFIPXVFZSA-N
• XLogP: 4.43
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine?

The IUPAC name of 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine (CID 129158065) is 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine.

What is the SMILES notation for 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine?

The canonical SMILES for 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCN)cn3)c2)C1.

What is the InChIKey of 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine?

The InChIKey is PSUCBPLXMNOXHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2/c1-30-14-22(21-12-20(26)13-24(27)23(21)15-30)18-3-2-4-19(11-18)25-16-31(17-29-25)6-8-33-10-9-32-7-5-28/h2-4,11-13,16-17,22H,5-10,14-15,28H2,1H3/t22-/m0/s1.

What are the key properties of 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine?

2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine has a molecular weight of 489.45 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 129158065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).