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

C23H35FN2O4S — CID 59158704

IUPACpropan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CCCC(F)c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C23H35FN2O4S/c1-17(2)30-23(27)25-12-9-18(10-13-25)5-4-6-22(24)20-7-8-21-16-26(31(3,28)29)14-11-19(21)15-20/h7-8,15,17-18,22H,4-6,9-14,16H2,1-3H3
InChIKeyLGAMJEABYJKKAZ-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.44
Rot. Bonds7

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

propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate (PubChem CID 59158704) has the molecular formula C23H35FN2O4S and a molecular weight of 454.61 g/mol. Its IUPAC name is propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
PubChem CID59158704
Molecular FormulaC23H35FN2O4S
Molecular Weight454.61 g/mol
Exact Mass454.23
IUPAC Namepropan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CCCC(F)c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C23H35FN2O4S/c1-17(2)30-23(27)25-12-9-18(10-13-25)5-4-6-22(24)20-7-8-21-16-26(31(3,28)29)14-11-19(21)15-20/h7-8,15,17-18,22H,4-6,9-14,16H2,1-3H3
InChIKeyLGAMJEABYJKKAZ-UHFFFAOYSA-N
XLogP4.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate (CID 59158704) is propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CCCC(F)c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The InChIKey is LGAMJEABYJKKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O4S/c1-17(2)30-23(27)25-12-9-18(10-13-25)5-4-6-22(24)20-7-8-21-16-26(31(3,28)29)14-11-19(21)15-20/h7-8,15,17-18,22H,4-6,9-14,16H2,1-3H3.
What are the key properties of propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate has a molecular weight of 454.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59158704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).