7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol

C19H18N2O6 — CID 135993701

IUPAC7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
SMILESCCOc1ccc2c(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)cncc2c1O
InChIInChI=1S/C19H18N2O6/c1-3-27-16-5-4-13-12(9-20-10-14(13)18(16)22)6-11-7-15(21(24)25)19(23)17(8-11)26-2/h4-5,7-10,22-23H,3,6H2,1-2H3
InChIKeyNQLSOTMYFPUZMP-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.55
Rot. Bonds6

About 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol

7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol (PubChem CID 135993701) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol.

Molecular Properties

Compound Name7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
PubChem CID135993701
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
SMILESCCOc1ccc2c(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)cncc2c1O
InChIInChI=1S/C19H18N2O6/c1-3-27-16-5-4-13-12(9-20-10-14(13)18(16)22)6-11-7-15(21(24)25)19(23)17(8-11)26-2/h4-5,7-10,22-23H,3,6H2,1-2H3
InChIKeyNQLSOTMYFPUZMP-UHFFFAOYSA-N
XLogP3.55
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
CID 135993788
4-[(4-anilino-3,5-dimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol
CID 135993739
4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
CID 135993789
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
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
CID 54760906
4-[(2-hydroxyphenyl)methyl]-7-methoxyisoquinolin-8-ol;hydrochloride
CID 135482744
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol?
The IUPAC name of 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol (CID 135993701) is 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol.
What is the SMILES notation for 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol?
The canonical SMILES for 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol is CCOc1ccc2c(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)cncc2c1O.
What is the InChIKey of 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol?
The InChIKey is NQLSOTMYFPUZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-3-27-16-5-4-13-12(9-20-10-14(13)18(16)22)6-11-7-15(21(24)25)19(23)17(8-11)26-2/h4-5,7-10,22-23H,3,6H2,1-2H3.
What are the key properties of 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol?
7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol has a molecular weight of 370.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol is sourced from PubChem (CID 135993701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).