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

C27H35ClN2O6 — CID 45262311

IUPAC2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc4c(c3)OCCO4)C1)CC2.Cl
InChIInChI=1S/C27H34N2O6.ClH/c1-31-24-15-19-8-11-29(27(30)22(19)17-25(24)32-2)20-5-3-9-28(18-20)10-4-12-33-21-6-7-23-26(16-21)35-14-13-34-23;/h6-7,15-17,20H,3-5,8-14,18H2,1-2H3;1H
InChIKeyKGDQMJGQMFLTCL-UHFFFAOYSA-N
MW519.04 g/mol
LogP3.83
Rot. Bonds8

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

2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 45262311) has the molecular formula C27H35ClN2O6 and a molecular weight of 519.04 g/mol. Its IUPAC name is 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID45262311
Molecular FormulaC27H35ClN2O6
Molecular Weight519.04 g/mol
Exact Mass518.22
IUPAC Name2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc4c(c3)OCCO4)C1)CC2.Cl
InChIInChI=1S/C27H34N2O6.ClH/c1-31-24-15-19-8-11-29(27(30)22(19)17-25(24)32-2)20-5-3-9-28(18-20)10-4-12-33-21-6-7-23-26(16-21)35-14-13-34-23;/h6-7,15-17,20H,3-5,8-14,18H2,1-2H3;1H
InChIKeyKGDQMJGQMFLTCL-UHFFFAOYSA-N
XLogP3.83
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 45262311) is 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc4c(c3)OCCO4)C1)CC2.Cl.
What is the InChIKey of 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is KGDQMJGQMFLTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6.ClH/c1-31-24-15-19-8-11-29(27(30)22(19)17-25(24)32-2)20-5-3-9-28(18-20)10-4-12-33-21-6-7-23-26(16-21)35-14-13-34-23;/h6-7,15-17,20H,3-5,8-14,18H2,1-2H3;1H.
What are the key properties of 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 519.04 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 45262311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).