4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane

C22H28N2O4 — CID 161062966

IUPAC4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
SMILESC.CCOc1ccc2c(Cc3cc(N)c(OCC)c(OC)c3)cncc2c1O
InChIInChI=1S/C21H24N2O4.CH4/c1-4-26-18-7-6-15-14(11-23-12-16(15)20(18)24)8-13-9-17(22)21(27-5-2)19(10-13)25-3;/h6-7,9-12,24H,4-5,8,22H2,1-3H3;1H4
InChIKeyUDQFEOJJEHXDPB-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.56
Rot. Bonds7

About 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane

4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane (PubChem CID 161062966) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane.

Molecular Properties

Compound Name4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
PubChem CID161062966
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
SMILESC.CCOc1ccc2c(Cc3cc(N)c(OCC)c(OC)c3)cncc2c1O
InChIInChI=1S/C21H24N2O4.CH4/c1-4-26-18-7-6-15-14(11-23-12-16(15)20(18)24)8-13-9-17(22)21(27-5-2)19(10-13)25-3;/h6-7,9-12,24H,4-5,8,22H2,1-3H3;1H4
InChIKeyUDQFEOJJEHXDPB-UHFFFAOYSA-N
XLogP4.56
TPSA86.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993762
4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
CID 135993788
4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
CID 135993789
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
(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
CID 54760906
O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
CID 54761266
tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
CID 86685185
4-[(2-hydroxyphenyl)methyl]-7-methoxyisoquinolin-8-ol;hydrochloride
CID 135482744
(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone
CID 54760524

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane?
The IUPAC name of 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane (CID 161062966) is 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane.
What is the SMILES notation for 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane?
The canonical SMILES for 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane is C.CCOc1ccc2c(Cc3cc(N)c(OCC)c(OC)c3)cncc2c1O.
What is the InChIKey of 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane?
The InChIKey is UDQFEOJJEHXDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.CH4/c1-4-26-18-7-6-15-14(11-23-12-16(15)20(18)24)8-13-9-17(22)21(27-5-2)19(10-13)25-3;/h6-7,9-12,24H,4-5,8,22H2,1-3H3;1H4.
What are the key properties of 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane?
4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane has a molecular weight of 384.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane is sourced from PubChem (CID 161062966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).