7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H21N3OS — CID 9394297

IUPAC7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CC[C@@H]3CCCC[C@H]3C2)nc2sccn12
InChIInChI=1S/C16H21N3OS/c20-15-9-14(17-16-19(15)7-8-21-16)11-18-6-5-12-3-1-2-4-13(12)10-18/h7-9,12-13H,1-6,10-11H2/t12-,13-/m0/s1
InChIKeyHYHOMFJLXLXICI-STQMWFEESA-N
MW303.43 g/mol
LogP2.77
Rot. Bonds2

About 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9394297) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID9394297
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CC[C@@H]3CCCC[C@H]3C2)nc2sccn12
InChIInChI=1S/C16H21N3OS/c20-15-9-14(17-16-19(15)7-8-21-16)11-18-6-5-12-3-1-2-4-13(12)10-18/h7-9,12-13H,1-6,10-11H2/t12-,13-/m0/s1
InChIKeyHYHOMFJLXLXICI-STQMWFEESA-N
XLogP2.77
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044
7-[(4-aminopiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908074
7-[[(2S)-2-cyclohexylpyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94476831
methyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 79046296
7-[(2-methylmorpholin-4-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17467898
7-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92846194
7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47011003
N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide
CID 94782648
7-[[(2S)-2-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655248
7-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 119926608
7-[(3-piperazin-1-ylazetidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66195220
7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 18137944

Frequently Asked Questions

What is the IUPAC name of 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 9394297) is 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CC[C@@H]3CCCC[C@H]3C2)nc2sccn12.
What is the InChIKey of 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HYHOMFJLXLXICI-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N3OS/c20-15-9-14(17-16-19(15)7-8-21-16)11-18-6-5-12-3-1-2-4-13(12)10-18/h7-9,12-13H,1-6,10-11H2/t12-,13-/m0/s1.
What are the key properties of 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 303.43 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9394297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).