propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate

C23H34F2N2O2S2 — CID 143733400

IUPACpropan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate
SMILESCSSN1CCc2cc(C(F)(F)CCCC3CCN(C(=O)OC(C)C)CC3)ccc2C1
InChIInChI=1S/C23H34F2N2O2S2/c1-17(2)29-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(31-30-3)14-10-19(20)15-21/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3
InChIKeyCOQRNKFFKYTFNZ-UHFFFAOYSA-N
MW472.67 g/mol
LogP6.49
Rot. Bonds8

About propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate

propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate (PubChem CID 143733400) has the molecular formula C23H34F2N2O2S2 and a molecular weight of 472.67 g/mol. Its IUPAC name is propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate
PubChem CID143733400
Molecular FormulaC23H34F2N2O2S2
Molecular Weight472.67 g/mol
Exact Mass472.20
IUPAC Namepropan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate
SMILESCSSN1CCc2cc(C(F)(F)CCCC3CCN(C(=O)OC(C)C)CC3)ccc2C1
InChIInChI=1S/C23H34F2N2O2S2/c1-17(2)29-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(31-30-3)14-10-19(20)15-21/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3
InChIKeyCOQRNKFFKYTFNZ-UHFFFAOYSA-N
XLogP6.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US10030020, Example 162
CID 132114524
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 160
CID 132114666
US10030020, Example 161
CID 132114731
US10030020, Example 146
CID 132114737
US10030020, Example 145
CID 132114768
US10030020, Example 164
CID 132114868
US10030020, Example 144
CID 132114891
US10030020, Example 159
CID 132114892
US10662159, Example 28
CID 138619070
US10662159, Example 20
CID 138619144

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate (CID 143733400) is propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate is CSSN1CCc2cc(C(F)(F)CCCC3CCN(C(=O)OC(C)C)CC3)ccc2C1.
What is the InChIKey of propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate?
The InChIKey is COQRNKFFKYTFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N2O2S2/c1-17(2)29-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(31-30-3)14-10-19(20)15-21/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3.
What are the key properties of propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate?
propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 143733400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).