3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid

C19H27NO3 — CID 142397468

IUPAC3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C12CCCCC1(O)C(C)N(C)CC2
InChIInChI=1S/C19H27NO3/c1-13-6-7-15(17(21)22)12-16(13)18-8-4-5-9-19(18,23)14(2)20(3)11-10-18/h6-7,12,14,23H,4-5,8-11H2,1-3H3,(H,21,22)
InChIKeyMLWPOIJYXAJUFI-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.96
Rot. Bonds2

About 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid

3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid (PubChem CID 142397468) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid
PubChem CID142397468
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C12CCCCC1(O)C(C)N(C)CC2
InChIInChI=1S/C19H27NO3/c1-13-6-7-15(17(21)22)12-16(13)18-8-4-5-9-19(18,23)14(2)20(3)11-10-18/h6-7,12,14,23H,4-5,8-11H2,1-3H3,(H,21,22)
InChIKeyMLWPOIJYXAJUFI-UHFFFAOYSA-N
XLogP2.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid (CID 142397468) is 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C12CCCCC1(O)C(C)N(C)CC2.
What is the InChIKey of 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid?
The InChIKey is MLWPOIJYXAJUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13-6-7-15(17(21)22)12-16(13)18-8-4-5-9-19(18,23)14(2)20(3)11-10-18/h6-7,12,14,23H,4-5,8-11H2,1-3H3,(H,21,22).
What are the key properties of 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid?
3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid has a molecular weight of 317.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid is sourced from PubChem (CID 142397468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).