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

C27H23ClN2O6 — CID 6888268

IUPAC[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate
SMILESCOc1ccc(/C(=N/OC(=O)c2ccc(Cl)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C27H23ClN2O6/c1-32-21-10-7-18(14-22(21)33-2)25(30-36-27(31)16-5-8-19(28)9-6-16)26-20-15-24(35-4)23(34-3)13-17(20)11-12-29-26/h5-15H,1-4H3/b30-25-
InChIKeyXRGBVBSPAKRKHT-JVCXMKTPSA-N
MW506.94 g/mol
LogP5.53
Rot. Bonds8

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

[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate (PubChem CID 6888268) 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] 4-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate
PubChem CID6888268
Molecular FormulaC27H23ClN2O6
Molecular Weight506.94 g/mol
Exact Mass506.12
IUPAC Name[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate
SMILESCOc1ccc(/C(=N/OC(=O)c2ccc(Cl)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C27H23ClN2O6/c1-32-21-10-7-18(14-22(21)33-2)25(30-36-27(31)16-5-8-19(28)9-6-16)26-20-15-24(35-4)23(34-3)13-17(20)11-12-29-26/h5-15H,1-4H3/b30-25-
InChIKeyXRGBVBSPAKRKHT-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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate?
The IUPAC name of [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate (CID 6888268) is [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate is COc1ccc(/C(=N/OC(=O)c2ccc(Cl)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of [(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-chlorobenzoate?
The InChIKey is XRGBVBSPAKRKHT-JVCXMKTPSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-32-21-10-7-18(14-22(21)33-2)25(30-36-27(31)16-5-8-19(28)9-6-16)26-20-15-24(35-4)23(34-3)13-17(20)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] 4-chlorobenzoate?
[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 4-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] 4-chlorobenzoate is sourced from PubChem (CID 6888268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).