2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

C25H32BrClN2O4 — CID 45265580

About 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 45265580) has the molecular formula C25H32BrClN2O4 and a molecular weight of 539.90 g/mol. Its IUPAC name is 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
• PubChem CID: 45265580
• Molecular Formula: C25H32BrClN2O4
• Molecular Weight: 539.90 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
• SMILES: COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(Br)cc3)C1)CC2.Cl
• InChI: InChI=1S/C25H31BrN2O4.ClH/c1-30-23-15-18-10-13-28(25(29)22(18)16-24(23)31-2)20-5-3-11-27(17-20)12-4-14-32-21-8-6-19(26)7-9-21;/h6-9,15-16,20H,3-5,10-14,17H2,1-2H3;1H
• InChIKey: VNFCPBUHDPPAGU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.90
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
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-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?

The IUPAC name of 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 45265580) is 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

What is the SMILES notation for 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?

The canonical SMILES for 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(Br)cc3)C1)CC2.Cl.

What is the InChIKey of 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?

The InChIKey is VNFCPBUHDPPAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4.ClH/c1-30-23-15-18-10-13-28(25(29)22(18)16-24(23)31-2)20-5-3-11-27(17-20)12-4-14-32-21-8-6-19(26)7-9-21;/h6-9,15-16,20H,3-5,10-14,17H2,1-2H3;1H.

What are the key properties of 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?

2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 539.90 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(4-bromophenoxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 45265580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).