O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride

C26H33ClN2O5S — CID 54761266

IUPACO-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
SMILESCCCOc1c(OC)cc(Cc2cncc3c(OC(=S)N(C)C)c(OCC)ccc23)cc1OC.Cl
InChIInChI=1S/C26H32N2O5S.ClH/c1-7-11-32-25-22(29-5)13-17(14-23(25)30-6)12-18-15-27-16-20-19(18)9-10-21(31-8-2)24(20)33-26(34)28(3)4;/h9-10,13-16H,7-8,11-12H2,1-6H3;1H
InChIKeyQBTJHIXFCBHYNZ-UHFFFAOYSA-N
MW521.08 g/mol
LogP5.68
Rot. Bonds10

About O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride

O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride (PubChem CID 54761266) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride.

Molecular Properties

Compound NameO-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
PubChem CID54761266
Molecular FormulaC26H33ClN2O5S
Molecular Weight521.08 g/mol
Exact Mass520.18
IUPAC NameO-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
SMILESCCCOc1c(OC)cc(Cc2cncc3c(OC(=S)N(C)C)c(OCC)ccc23)cc1OC.Cl
InChIInChI=1S/C26H32N2O5S.ClH/c1-7-11-32-25-22(29-5)13-17(14-23(25)30-6)12-18-15-27-16-20-19(18)9-10-21(31-8-2)24(20)33-26(34)28(3)4;/h9-10,13-16H,7-8,11-12H2,1-6H3;1H
InChIKeyQBTJHIXFCBHYNZ-UHFFFAOYSA-N
XLogP5.68
TPSA62.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
CID 137161499
4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993762
4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
CID 135993789
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
(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone
CID 86685214
(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
CID 54760906
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
tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
CID 86685185
(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone
CID 54760524

Frequently Asked Questions

What is the IUPAC name of O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride?
The IUPAC name of O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride (CID 54761266) is O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride.
What is the SMILES notation for O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride?
The canonical SMILES for O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride is CCCOc1c(OC)cc(Cc2cncc3c(OC(=S)N(C)C)c(OCC)ccc23)cc1OC.Cl.
What is the InChIKey of O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride?
The InChIKey is QBTJHIXFCBHYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S.ClH/c1-7-11-32-25-22(29-5)13-17(14-23(25)30-6)12-18-15-27-16-20-19(18)9-10-21(31-8-2)24(20)33-26(34)28(3)4;/h9-10,13-16H,7-8,11-12H2,1-6H3;1H.
What are the key properties of O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride?
O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride has a molecular weight of 521.08 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride is sourced from PubChem (CID 54761266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).