9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione

C16H16N4O4S — CID 167980397

IUPAC9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCCN(S(=O)(=O)c3cccc4cnccc34)C2)N1
InChIInChI=1S/C16H16N4O4S/c21-14-16(19-15(22)18-14)6-2-8-20(10-16)25(23,24)13-4-1-3-11-9-17-7-5-12(11)13/h1,3-5,7,9H,2,6,8,10H2,(H2,18,19,21,22)
InChIKeyFPUJJBYBCGTRSO-UHFFFAOYSA-N
MW360.40 g/mol
LogP0.60
Rot. Bonds2

About 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 167980397) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID167980397
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCCN(S(=O)(=O)c3cccc4cnccc34)C2)N1
InChIInChI=1S/C16H16N4O4S/c21-14-16(19-15(22)18-14)6-2-8-20(10-16)25(23,24)13-4-1-3-11-9-17-7-5-12(11)13/h1,3-5,7,9H,2,6,8,10H2,(H2,18,19,21,22)
InChIKeyFPUJJBYBCGTRSO-UHFFFAOYSA-N
XLogP0.60
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 167980397) is 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCCN(S(=O)(=O)c3cccc4cnccc34)C2)N1.
What is the InChIKey of 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is FPUJJBYBCGTRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c21-14-16(19-15(22)18-14)6-2-8-20(10-16)25(23,24)13-4-1-3-11-9-17-7-5-12(11)13/h1,3-5,7,9H,2,6,8,10H2,(H2,18,19,21,22).
What are the key properties of 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 360.40 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 167980397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).