4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol

C24H31FN2OS — CID 143247921

IUPAC4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol
SMILESCN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(S)cc2)C1
InChIInChI=1S/C24H31FN2OS/c1-26-16-19-15-21(28-14-2-11-27-12-9-20(25)10-13-27)5-8-23(19)24(17-26)18-3-6-22(29)7-4-18/h3-8,15,20,24,29H,2,9-14,16-17H2,1H3
InChIKeyIELSARHLDOPJAW-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.76
Rot. Bonds6

About 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol

4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol (PubChem CID 143247921) has the molecular formula C24H31FN2OS and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol.

Molecular Properties

Compound Name4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol
PubChem CID143247921
Molecular FormulaC24H31FN2OS
Molecular Weight414.59 g/mol
Exact Mass414.21
IUPAC Name4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol
SMILESCN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(S)cc2)C1
InChIInChI=1S/C24H31FN2OS/c1-26-16-19-15-21(28-14-2-11-27-12-9-20(25)10-13-27)5-8-23(19)24(17-26)18-3-6-22(29)7-4-18/h3-8,15,20,24,29H,2,9-14,16-17H2,1H3
InChIKeyIELSARHLDOPJAW-UHFFFAOYSA-N
XLogP4.76
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol?
The IUPAC name of 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol (CID 143247921) is 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol.
What is the SMILES notation for 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol?
The canonical SMILES for 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol is CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(S)cc2)C1.
What is the InChIKey of 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol?
The InChIKey is IELSARHLDOPJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2OS/c1-26-16-19-15-21(28-14-2-11-27-12-9-20(25)10-13-27)5-8-23(19)24(17-26)18-3-6-22(29)7-4-18/h3-8,15,20,24,29H,2,9-14,16-17H2,1H3.
What are the key properties of 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol?
4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol has a molecular weight of 414.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol is sourced from PubChem (CID 143247921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).