1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile

C21H25N3O2S — CID 9170248

IUPAC1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(Cn1c(C)c(C)c(C)c(C#N)c1=S)CC2
InChIInChI=1S/C21H25N3O2S/c1-13-14(2)18(10-22)21(27)24(15(13)3)12-23-7-6-16-8-19(25-4)20(26-5)9-17(16)11-23/h8-9H,6-7,11-12H2,1-5H3
InChIKeyRCHQLBOLSMYFIM-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.05
Rot. Bonds4

About 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile

1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile (PubChem CID 9170248) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
PubChem CID9170248
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(Cn1c(C)c(C)c(C)c(C#N)c1=S)CC2
InChIInChI=1S/C21H25N3O2S/c1-13-14(2)18(10-22)21(27)24(15(13)3)12-23-7-6-16-8-19(25-4)20(26-5)9-17(16)11-23/h8-9H,6-7,11-12H2,1-5H3
InChIKeyRCHQLBOLSMYFIM-UHFFFAOYSA-N
XLogP4.05
TPSA50.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile?
The IUPAC name of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile (CID 9170248) is 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile.
What is the SMILES notation for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile?
The canonical SMILES for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile is COc1cc2c(cc1OC)CN(Cn1c(C)c(C)c(C)c(C#N)c1=S)CC2.
What is the InChIKey of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile?
The InChIKey is RCHQLBOLSMYFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13-14(2)18(10-22)21(27)24(15(13)3)12-23-7-6-16-8-19(25-4)20(26-5)9-17(16)11-23/h8-9H,6-7,11-12H2,1-5H3.
What are the key properties of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile?
1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile has a molecular weight of 383.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile is sourced from PubChem (CID 9170248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).