7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane

C17H26N2S — CID 107456239

IUPAC7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane
SMILESCC1(C)CCN(CC2CNCc3ccccc32)CCS1
InChIInChI=1S/C17H26N2S/c1-17(2)7-8-19(9-10-20-17)13-15-12-18-11-14-5-3-4-6-16(14)15/h3-6,15,18H,7-13H2,1-2H3
InChIKeyLBKITKGXSRRIST-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.09
Rot. Bonds2

About 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane

7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane (PubChem CID 107456239) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane
PubChem CID107456239
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane
SMILESCC1(C)CCN(CC2CNCc3ccccc32)CCS1
InChIInChI=1S/C17H26N2S/c1-17(2)7-8-19(9-10-20-17)13-15-12-18-11-14-5-3-4-6-16(14)15/h3-6,15,18H,7-13H2,1-2H3
InChIKeyLBKITKGXSRRIST-UHFFFAOYSA-N
XLogP3.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane?
The IUPAC name of 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane (CID 107456239) is 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane is CC1(C)CCN(CC2CNCc3ccccc32)CCS1.
What is the InChIKey of 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane?
The InChIKey is LBKITKGXSRRIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-17(2)7-8-19(9-10-20-17)13-15-12-18-11-14-5-3-4-6-16(14)15/h3-6,15,18H,7-13H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane?
7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane has a molecular weight of 290.48 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 107456239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).