[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate

C27H23ClN2O6 — CID 6506985

IUPAC[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate
SMILESCOc1ccc(/C(=N/OC(=O)c2ccccc2Cl)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C27H23ClN2O6/c1-32-21-10-9-17(14-22(21)33-2)25(30-36-27(31)18-7-5-6-8-20(18)28)26-19-15-24(35-4)23(34-3)13-16(19)11-12-29-26/h5-15H,1-4H3/b30-25-
InChIKeyGSAOHMWZFXEIMT-JVCXMKTPSA-N
MW506.94 g/mol
LogP5.53
Rot. Bonds8

About [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate

[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate (PubChem CID 6506985) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate
PubChem CID6506985
Molecular FormulaC27H23ClN2O6
Molecular Weight506.94 g/mol
Exact Mass506.12
IUPAC Name[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate
SMILESCOc1ccc(/C(=N/OC(=O)c2ccccc2Cl)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C27H23ClN2O6/c1-32-21-10-9-17(14-22(21)33-2)25(30-36-27(31)18-7-5-6-8-20(18)28)26-19-15-24(35-4)23(34-3)13-16(19)11-12-29-26/h5-15H,1-4H3/b30-25-
InChIKeyGSAOHMWZFXEIMT-JVCXMKTPSA-N
XLogP5.53
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate with MolForge

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Related Compounds

Papaveraldine
CID 96932
Pseudocoralyne
CID 72351
4-(6,7-Dimethoxy-quinolin-3-yl)-benzoic acid ethyl ester
CID 10042684
N-(4-chlorophenyl)-2-((6,7-dimethoxyquinolin-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24959938
Menisporphine
CID 150032
(6,7-Dimethoxyisoquinolin-1-yl)(4-methoxyphenyl)methanone
CID 44326993
Ethyl 3-(6,7-dimethoxy-3-phenylisoquinolin-4-yl)benzoate
CID 44142290
Methyl 4-(6,7-dimethoxy-3-phenylisoquinolin-4-yl)benzoate
CID 44142293
(1Z)-1-[(3,4-Dimethoxyphenyl)(nitroso)methylidene]-6,7-dimethoxy-1,2-dihydroisoquinoline
CID 135455185
Methyl 6,7-dimethoxyisoquinoline-3-carboxylate
CID 11096910
2-chloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 11409165
(7-Methoxy-6-pentoxyisoquinolin-1-yl)-phenylmethanone
CID 11759866

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate?
The IUPAC name of [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate (CID 6506985) is [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate is COc1ccc(/C(=N/OC(=O)c2ccccc2Cl)c2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate?
The InChIKey is GSAOHMWZFXEIMT-JVCXMKTPSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-32-21-10-9-17(14-22(21)33-2)25(30-36-27(31)18-7-5-6-8-20(18)28)26-19-15-24(35-4)23(34-3)13-16(19)11-12-29-26/h5-15H,1-4H3/b30-25-.
What are the key properties of [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate?
[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate has a molecular weight of 506.94 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 6506985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).