tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

C31H42N6O4S — CID 67403817

IUPACtert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc3ccncc23)CC1
InChIInChI=1S/C31H42N6O4S/c1-5-42(39,40)37-10-7-27(8-11-37)34-29-18-25(17-24-6-9-32-21-28(24)29)26-16-23(19-33-20-26)22-35-12-14-36(15-13-35)30(38)41-31(2,3)4/h6,9,16-21,27,34H,5,7-8,10-15,22H2,1-4H3
InChIKeySVLUCNWSPKZYEX-UHFFFAOYSA-N
MW594.78 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 67403817) has the molecular formula C31H42N6O4S and a molecular weight of 594.78 g/mol. Its IUPAC name is tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID67403817
Molecular FormulaC31H42N6O4S
Molecular Weight594.78 g/mol
Exact Mass594.30
IUPAC Nametert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc3ccncc23)CC1
InChIInChI=1S/C31H42N6O4S/c1-5-42(39,40)37-10-7-27(8-11-37)34-29-18-25(17-24-6-9-32-21-28(24)29)26-16-23(19-33-20-26)22-35-12-14-36(15-13-35)30(38)41-31(2,3)4/h6,9,16-21,27,34H,5,7-8,10-15,22H2,1-4H3
InChIKeySVLUCNWSPKZYEX-UHFFFAOYSA-N
XLogP4.58
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 67403817) is tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)cc3ccncc23)CC1.
What is the InChIKey of tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is SVLUCNWSPKZYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4S/c1-5-42(39,40)37-10-7-27(8-11-37)34-29-18-25(17-24-6-9-32-21-28(24)29)26-16-23(19-33-20-26)22-35-12-14-36(15-13-35)30(38)41-31(2,3)4/h6,9,16-21,27,34H,5,7-8,10-15,22H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 594.78 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67403817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).