tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate

C32H43N5O4S — CID 67403505

IUPACtert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc3ccncc23)CC1
InChIInChI=1S/C32H43N5O4S/c1-5-42(39,40)37-13-10-28(11-14-37)34-30-21-27(20-26-9-12-33-22-29(26)30)25-8-6-7-24(19-25)23-35-15-17-36(18-16-35)31(38)41-32(2,3)4/h6-9,12,19-22,28,34H,5,10-11,13-18,23H2,1-4H3
InChIKeyQRUWSLZAPKENPI-UHFFFAOYSA-N
MW593.79 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 67403505) has the molecular formula C32H43N5O4S and a molecular weight of 593.79 g/mol. Its IUPAC name is tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID67403505
Molecular FormulaC32H43N5O4S
Molecular Weight593.79 g/mol
Exact Mass593.30
IUPAC Nametert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc3ccncc23)CC1
InChIInChI=1S/C32H43N5O4S/c1-5-42(39,40)37-13-10-28(11-14-37)34-30-21-27(20-26-9-12-33-22-29(26)30)25-8-6-7-24(19-25)23-35-15-17-36(18-16-35)31(38)41-32(2,3)4/h6-9,12,19-22,28,34H,5,10-11,13-18,23H2,1-4H3
InChIKeyQRUWSLZAPKENPI-UHFFFAOYSA-N
XLogP5.18
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate (CID 67403505) is tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate is CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc3ccncc23)CC1.
What is the InChIKey of tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is QRUWSLZAPKENPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4S/c1-5-42(39,40)37-13-10-28(11-14-37)34-30-21-27(20-26-9-12-33-22-29(26)30)25-8-6-7-24(19-25)23-35-15-17-36(18-16-35)31(38)41-32(2,3)4/h6-9,12,19-22,28,34H,5,10-11,13-18,23H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 593.79 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67403505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).