2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one

C23H29NO4 — CID 19363245

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCOc1cc2c(cc1OC)CCN(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C23H29NO4/c1-3-4-5-14-28-22-16-20-18(15-21(22)27-2)11-13-24(23(20)26)12-10-17-6-8-19(25)9-7-17/h6-9,15-16,25H,3-5,10-14H2,1-2H3
InChIKeyAZUNJJKCJSMMAR-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.21
Rot. Bonds9

About 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one

2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 19363245) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
PubChem CID19363245
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCOc1cc2c(cc1OC)CCN(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C23H29NO4/c1-3-4-5-14-28-22-16-20-18(15-21(22)27-2)11-13-24(23(20)26)12-10-17-6-8-19(25)9-7-17/h6-9,15-16,25H,3-5,10-14H2,1-2H3
InChIKeyAZUNJJKCJSMMAR-UHFFFAOYSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
CID 19363480
2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 13327027
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
5,6-dihexoxy-2-methyl-3H-isoindol-1-one
CID 91505734
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 170602227
2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363228
2-(2-aminoethyl)-7-ethyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 82279753
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
CID 19897684
2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride
CID 19363240

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one (CID 19363245) is 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one is CCCCCOc1cc2c(cc1OC)CCN(CCc1ccc(O)cc1)C2=O.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is AZUNJJKCJSMMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-4-5-14-28-22-16-20-18(15-21(22)27-2)11-13-24(23(20)26)12-10-17-6-8-19(25)9-7-17/h6-9,15-16,25H,3-5,10-14H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one?
2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 383.49 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19363245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).