N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride

C26H29ClN2O5S — CID 67291936

IUPACN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1ccc3c(c1)oc1ccccc13)CC2.Cl
InChIInChI=1S/C26H28N2O5S.ClH/c1-31-25-14-18-10-13-28(17-19(18)15-26(25)32-2)12-5-11-27-34(29,30)20-8-9-22-21-6-3-4-7-23(21)33-24(22)16-20;/h3-4,6-9,14-16,27H,5,10-13,17H2,1-2H3;1H
InChIKeyYGRWDPXVMSFRLJ-UHFFFAOYSA-N
MW517.05 g/mol
LogP4.75
Rot. Bonds8

About N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride (PubChem CID 67291936) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride
PubChem CID67291936
Molecular FormulaC26H29ClN2O5S
Molecular Weight517.05 g/mol
Exact Mass516.15
IUPAC NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1ccc3c(c1)oc1ccccc13)CC2.Cl
InChIInChI=1S/C26H28N2O5S.ClH/c1-31-25-14-18-10-13-28(17-19(18)15-26(25)32-2)12-5-11-27-34(29,30)20-8-9-22-21-6-3-4-7-23(21)33-24(22)16-20;/h3-4,6-9,14-16,27H,5,10-13,17H2,1-2H3;1H
InChIKeyYGRWDPXVMSFRLJ-UHFFFAOYSA-N
XLogP4.75
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride?
The IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride (CID 67291936) is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride is COc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1ccc3c(c1)oc1ccccc13)CC2.Cl.
What is the InChIKey of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride?
The InChIKey is YGRWDPXVMSFRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S.ClH/c1-31-25-14-18-10-13-28(17-19(18)15-26(25)32-2)12-5-11-27-34(29,30)20-8-9-22-21-6-3-4-7-23(21)33-24(22)16-20;/h3-4,6-9,14-16,27H,5,10-13,17H2,1-2H3;1H.
What are the key properties of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride?
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride has a molecular weight of 517.05 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]dibenzofuran-3-sulfonamide;hydrochloride is sourced from PubChem (CID 67291936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).