ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate

C28H35FN4O4S — CID 19764613

IUPACethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate
SMILESCCOC(=O)N(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H35FN4O4S/c1-3-37-28(34)33(25-10-8-24(29)9-11-25)17-5-16-32-18-13-22(14-19-32)21-31(2)38(35,36)27-7-4-6-23-20-30-15-12-26(23)27/h4,6-12,15,20,22H,3,5,13-14,16-19,21H2,1-2H3
InChIKeyPGBKNFHNTWPSLU-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.76
Rot. Bonds10

About ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate

ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate (PubChem CID 19764613) has the molecular formula C28H35FN4O4S and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate
PubChem CID19764613
Molecular FormulaC28H35FN4O4S
Molecular Weight542.68 g/mol
Exact Mass542.24
IUPAC Nameethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate
SMILESCCOC(=O)N(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H35FN4O4S/c1-3-37-28(34)33(25-10-8-24(29)9-11-25)17-5-16-32-18-13-22(14-19-32)21-31(2)38(35,36)27-7-4-6-23-20-30-15-12-26(23)27/h4,6-12,15,20,22H,3,5,13-14,16-19,21H2,1-2H3
InChIKeyPGBKNFHNTWPSLU-UHFFFAOYSA-N
XLogP4.76
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate?
The IUPAC name of ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate (CID 19764613) is ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate?
The canonical SMILES for ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate is CCOC(=O)N(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate?
The InChIKey is PGBKNFHNTWPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4S/c1-3-37-28(34)33(25-10-8-24(29)9-11-25)17-5-16-32-18-13-22(14-19-32)21-31(2)38(35,36)27-7-4-6-23-20-30-15-12-26(23)27/h4,6-12,15,20,22H,3,5,13-14,16-19,21H2,1-2H3.
What are the key properties of ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate?
ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate has a molecular weight of 542.68 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 19764613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).