(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone

C22H27NO4 — CID 86912836

IUPAC(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
SMILESCOc1ccc(OC)c2c1CN(C(=O)c1ccc(CC(C)C)cc1)CC2O
InChIInChI=1S/C22H27NO4/c1-14(2)11-15-5-7-16(8-6-15)22(25)23-12-17-19(26-3)9-10-20(27-4)21(17)18(24)13-23/h5-10,14,18,24H,11-13H2,1-4H3
InChIKeyQVJCUQDRHIIDDG-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.59
Rot. Bonds5

About (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone

(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone (PubChem CID 86912836) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
PubChem CID86912836
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
SMILESCOc1ccc(OC)c2c1CN(C(=O)c1ccc(CC(C)C)cc1)CC2O
InChIInChI=1S/C22H27NO4/c1-14(2)11-15-5-7-16(8-6-15)22(25)23-12-17-19(26-3)9-10-20(27-4)21(17)18(24)13-23/h5-10,14,18,24H,11-13H2,1-4H3
InChIKeyQVJCUQDRHIIDDG-UHFFFAOYSA-N
XLogP3.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694107
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119694123
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
(5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 124883736
[4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 78824493
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid
CID 154763079
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119273717

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone?
The IUPAC name of (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone (CID 86912836) is (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone.
What is the SMILES notation for (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone?
The canonical SMILES for (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone is COc1ccc(OC)c2c1CN(C(=O)c1ccc(CC(C)C)cc1)CC2O.
What is the InChIKey of (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone?
The InChIKey is QVJCUQDRHIIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-14(2)11-15-5-7-16(8-6-15)22(25)23-12-17-19(26-3)9-10-20(27-4)21(17)18(24)13-23/h5-10,14,18,24H,11-13H2,1-4H3.
What are the key properties of (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone?
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone has a molecular weight of 369.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone is sourced from PubChem (CID 86912836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).