1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one

C26H26N2O3S — CID 2098246

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN1c3ccccc3Sc3ccccc31)CC2
InChIInChI=1S/C26H26N2O3S/c1-30-22-15-18-11-13-27(17-19(18)16-23(22)31-2)26(29)12-14-28-20-7-3-5-9-24(20)32-25-10-6-4-8-21(25)28/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyIUXVTFLIULOERA-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.28
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one (PubChem CID 2098246) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one
PubChem CID2098246
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN1c3ccccc3Sc3ccccc31)CC2
InChIInChI=1S/C26H26N2O3S/c1-30-22-15-18-11-13-27(17-19(18)16-23(22)31-2)26(29)12-14-28-20-7-3-5-9-24(20)32-25-10-6-4-8-21(25)28/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyIUXVTFLIULOERA-UHFFFAOYSA-N
XLogP5.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one (CID 2098246) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCN1c3ccccc3Sc3ccccc31)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one?
The InChIKey is IUXVTFLIULOERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-30-22-15-18-11-13-27(17-19(18)16-23(22)31-2)26(29)12-14-28-20-7-3-5-9-24(20)32-25-10-6-4-8-21(25)28/h3-10,15-16H,11-14,17H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one has a molecular weight of 446.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 2098246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).