(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone

C16H23NO3S — CID 110007826

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccsc1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H23NO3S/c1-20-11-12-5-9-21-14(12)15(18)17-8-7-16(19)6-3-2-4-13(16)10-17/h5,9,13,19H,2-4,6-8,10-11H2,1H3
InChIKeyVJACOCYNOPHIAF-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.66
Rot. Bonds3

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 110007826) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID110007826
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccsc1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H23NO3S/c1-20-11-12-5-9-21-14(12)15(18)17-8-7-16(19)6-3-2-4-13(16)10-17/h5,9,13,19H,2-4,6-8,10-11H2,1H3
InChIKeyVJACOCYNOPHIAF-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methoxymethyl)thiophen-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994475
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
(2R)-1-[3-(methoxymethyl)thiophene-2-carbonyl]piperidine-2-carboxylic acid
CID 120537327
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-methylpyrazol-3-yl)methanone
CID 81098298
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone
CID 11875760
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(furan-2-yl)methanone
CID 81097623
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1-(3-methoxypropyl)-4,6-dimethylpyridin-2-one
CID 102564849
(4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419126
(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419127

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone (CID 110007826) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone is COCc1ccsc1C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is VJACOCYNOPHIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-20-11-12-5-9-21-14(12)15(18)17-8-7-16(19)6-3-2-4-13(16)10-17/h5,9,13,19H,2-4,6-8,10-11H2,1H3.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 309.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 110007826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).