2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

C26H33ClN2O6 — CID 73348098

About 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 73348098) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
• PubChem CID: 73348098
• Molecular Formula: C26H33ClN2O6
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
• SMILES: COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2.Cl
• InChI: InChI=1S/C26H32N2O6.ClH/c1-30-23-13-18-8-11-28(26(29)21(18)15-24(23)31-2)19-5-3-9-27(16-19)10-4-12-32-20-6-7-22-25(14-20)34-17-33-22;/h6-7,13-15,19H,3-5,8-12,16-17H2,1-2H3;1H/t19-;/m0./s1
• InChIKey: FSAISGPHSUYFDF-FYZYNONXSA-N
• XLogP: 3.79
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?

The IUPAC name of 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 73348098) is 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

What is the SMILES notation for 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?

The canonical SMILES for 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2.Cl.

What is the InChIKey of 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?

The InChIKey is FSAISGPHSUYFDF-FYZYNONXSA-N. The full InChI is InChI=1S/C26H32N2O6.ClH/c1-30-23-13-18-8-11-28(26(29)21(18)15-24(23)31-2)19-5-3-9-27(16-19)10-4-12-32-20-6-7-22-25(14-20)34-17-33-22;/h6-7,13-15,19H,3-5,8-12,16-17H2,1-2H3;1H/t19-;/m0./s1.

What are the key properties of 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?

2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 505.01 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 73348098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).