3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone

C21H25N3OS — CID 126467382

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone
SMILESO=C(C1CC12CCN(Cc1nccs1)CC2)N1CCc2ccccc2C1
InChIInChI=1S/C21H25N3OS/c25-20(24-9-5-16-3-1-2-4-17(16)14-24)18-13-21(18)6-10-23(11-7-21)15-19-22-8-12-26-19/h1-4,8,12,18H,5-7,9-11,13-15H2
InChIKeyGIECKZPOTCWILT-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.33
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone (PubChem CID 126467382) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone
PubChem CID126467382
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone
SMILESO=C(C1CC12CCN(Cc1nccs1)CC2)N1CCc2ccccc2C1
InChIInChI=1S/C21H25N3OS/c25-20(24-9-5-16-3-1-2-4-17(16)14-24)18-13-21(18)6-10-23(11-7-21)15-19-22-8-12-26-19/h1-4,8,12,18H,5-7,9-11,13-15H2
InChIKeyGIECKZPOTCWILT-UHFFFAOYSA-N
XLogP3.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone (CID 126467382) is 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone is O=C(C1CC12CCN(Cc1nccs1)CC2)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The InChIKey is GIECKZPOTCWILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c25-20(24-9-5-16-3-1-2-4-17(16)14-24)18-13-21(18)6-10-23(11-7-21)15-19-22-8-12-26-19/h1-4,8,12,18H,5-7,9-11,13-15H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone has a molecular weight of 367.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone is sourced from PubChem (CID 126467382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).