2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H25ClN2O6 — CID 24608098

IUPAC2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CO/N=C/c1cc(Cl)c(OC)c(OC)c1)CC2
InChIInChI=1S/C22H25ClN2O6/c1-27-18-9-15-5-6-25(12-16(15)10-19(18)28-2)21(26)13-31-24-11-14-7-17(23)22(30-4)20(8-14)29-3/h7-11H,5-6,12-13H2,1-4H3/b24-11+
InChIKeyROMJCTVQLIGPNX-BHGWPJFGSA-N
MW448.90 g/mol
LogP3.31
Rot. Bonds8

About 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 24608098) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID24608098
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CO/N=C/c1cc(Cl)c(OC)c(OC)c1)CC2
InChIInChI=1S/C22H25ClN2O6/c1-27-18-9-15-5-6-25(12-16(15)10-19(18)28-2)21(26)13-31-24-11-14-7-17(23)22(30-4)20(8-14)29-3/h7-11H,5-6,12-13H2,1-4H3/b24-11+
InChIKeyROMJCTVQLIGPNX-BHGWPJFGSA-N
XLogP3.31
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
CID 7702672
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42319242
2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013358
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N,N-di(propan-2-yl)acetamide
CID 7702937
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24606467
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(cyclohexylcarbamoyl)acetamide
CID 7702990
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531285
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 24608098) is 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CO/N=C/c1cc(Cl)c(OC)c(OC)c1)CC2.
What is the InChIKey of 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ROMJCTVQLIGPNX-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-27-18-9-15-5-6-25(12-16(15)10-19(18)28-2)21(26)13-31-24-11-14-7-17(23)22(30-4)20(8-14)29-3/h7-11H,5-6,12-13H2,1-4H3/b24-11+.
What are the key properties of 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 448.90 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 24608098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).