4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride

C23H26ClNO5 — CID 135993762

IUPAC4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
SMILESC=CCOc1c(OC)cc(Cc2cncc3c(O)c(OCC)ccc23)cc1OC.Cl
InChIInChI=1S/C23H25NO5.ClH/c1-5-9-29-23-20(26-3)11-15(12-21(23)27-4)10-16-13-24-14-18-17(16)7-8-19(22(18)25)28-6-2;/h5,7-8,11-14,25H,1,6,9-10H2,2-4H3;1H
InChIKeyNYCWZOBFRABBIV-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.93
Rot. Bonds9

About 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride

4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride (PubChem CID 135993762) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride.

Molecular Properties

Compound Name4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
PubChem CID135993762
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
SMILESC=CCOc1c(OC)cc(Cc2cncc3c(O)c(OCC)ccc23)cc1OC.Cl
InChIInChI=1S/C23H25NO5.ClH/c1-5-9-29-23-20(26-3)11-15(12-21(23)27-4)10-16-13-24-14-18-17(16)7-8-19(22(18)25)28-6-2;/h5,7-8,11-14,25H,1,6,9-10H2,2-4H3;1H
InChIKeyNYCWZOBFRABBIV-UHFFFAOYSA-N
XLogP4.93
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
CID 161062966
4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
CID 135993789
4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
CID 135993788
7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
CID 135993701
4-[(4-anilino-3,5-dimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol
CID 135993739
4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993811
4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
CID 137161499
O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
CID 54761266
4-[(2-hydroxyphenyl)methyl]-7-methoxyisoquinolin-8-ol;hydrochloride
CID 135482744
(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
CID 54760906
tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
CID 86685185
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride?
The IUPAC name of 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride (CID 135993762) is 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride.
What is the SMILES notation for 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride?
The canonical SMILES for 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride is C=CCOc1c(OC)cc(Cc2cncc3c(O)c(OCC)ccc23)cc1OC.Cl.
What is the InChIKey of 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride?
The InChIKey is NYCWZOBFRABBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5.ClH/c1-5-9-29-23-20(26-3)11-15(12-21(23)27-4)10-16-13-24-14-18-17(16)7-8-19(22(18)25)28-6-2;/h5,7-8,11-14,25H,1,6,9-10H2,2-4H3;1H.
What are the key properties of 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride?
4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride is sourced from PubChem (CID 135993762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).