1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one

C17H21NO3 — CID 24747278

IUPAC1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCOc1ccc(CC2NCCC3=CC(=O)CCC32)cc1O
InChIInChI=1S/C17H21NO3/c1-21-17-5-2-11(9-16(17)20)8-15-14-4-3-13(19)10-12(14)6-7-18-15/h2,5,9-10,14-15,18,20H,3-4,6-8H2,1H3
InChIKeyTVTNSEWSTITOSK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.21
Rot. Bonds3

About 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one

1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one (PubChem CID 24747278) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
PubChem CID24747278
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCOc1ccc(CC2NCCC3=CC(=O)CCC32)cc1O
InChIInChI=1S/C17H21NO3/c1-21-17-5-2-11(9-16(17)20)8-15-14-4-3-13(19)10-12(14)6-7-18-15/h2,5,9-10,14-15,18,20H,3-4,6-8H2,1H3
InChIKeyTVTNSEWSTITOSK-UHFFFAOYSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one (CID 24747278) is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one is COc1ccc(CC2NCCC3=CC(=O)CCC32)cc1O.
What is the InChIKey of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The InChIKey is TVTNSEWSTITOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-17-5-2-11(9-16(17)20)8-15-14-4-3-13(19)10-12(14)6-7-18-15/h2,5,9-10,14-15,18,20H,3-4,6-8H2,1H3.
What are the key properties of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one?
1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one has a molecular weight of 287.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 24747278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).