potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate

C15H16KN3O3S — CID 87835901

IUPACpotassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate
SMILESO=C([O-])ONc1nccc2cc(SC3CCCNC3)ccc12.[K+]
InChIInChI=1S/C15H17N3O3S.K/c19-15(20)21-18-14-13-4-3-11(8-10(13)5-7-17-14)22-12-2-1-6-16-9-12;/h3-5,7-8,12,16H,1-2,6,9H2,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyNKTBFUVYUIVIDU-UHFFFAOYSA-M
MW357.48 g/mol
LogP-1.23
Rot. Bonds4

About potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate

potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate (PubChem CID 87835901) has the molecular formula C15H16KN3O3S and a molecular weight of 357.48 g/mol. Its IUPAC name is potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate.

Molecular Properties

Compound Namepotassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate
PubChem CID87835901
Molecular FormulaC15H16KN3O3S
Molecular Weight357.48 g/mol
Exact Mass357.05
IUPAC Namepotassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate
SMILESO=C([O-])ONc1nccc2cc(SC3CCCNC3)ccc12.[K+]
InChIInChI=1S/C15H17N3O3S.K/c19-15(20)21-18-14-13-4-3-11(8-10(13)5-7-17-14)22-12-2-1-6-16-9-12;/h3-5,7-8,12,16H,1-2,6,9H2,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyNKTBFUVYUIVIDU-UHFFFAOYSA-M
XLogP-1.23
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate?
The IUPAC name of potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate (CID 87835901) is potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate.
What is the SMILES notation for potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate?
The canonical SMILES for potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate is O=C([O-])ONc1nccc2cc(SC3CCCNC3)ccc12.[K+].
What is the InChIKey of potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate?
The InChIKey is NKTBFUVYUIVIDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N3O3S.K/c19-15(20)21-18-14-13-4-3-11(8-10(13)5-7-17-14)22-12-2-1-6-16-9-12;/h3-5,7-8,12,16H,1-2,6,9H2,(H,17,18)(H,19,20);/q;+1/p-1.
What are the key properties of potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate?
potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate has a molecular weight of 357.48 g/mol, XLogP of -1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(6-piperidin-3-ylsulfanylisoquinolin-1-yl)amino] carbonate is sourced from PubChem (CID 87835901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).