(NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine

C20H20N2O5 — CID 135455185

IUPAC(NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C20H20N2O5/c1-24-15-6-5-13(10-16(15)25-2)19(22-23)20-14-11-18(27-4)17(26-3)9-12(14)7-8-21-20/h5-11,23H,1-4H3/b22-19+
InChIKeyMWEXIACDYMVJBD-ZBJSNUHESA-N
MW368.39 g/mol
LogP3.50
Rot. Bonds6

About (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine (PubChem CID 135455185) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine
PubChem CID135455185
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C20H20N2O5/c1-24-15-6-5-13(10-16(15)25-2)19(22-23)20-14-11-18(27-4)17(26-3)9-12(14)7-8-21-20/h5-11,23H,1-4H3/b22-19+
InChIKeyMWEXIACDYMVJBD-ZBJSNUHESA-N
XLogP3.50
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine (CID 135455185) is (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine is COc1ccc(/C(=N\O)c2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine?
The InChIKey is MWEXIACDYMVJBD-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H20N2O5/c1-24-15-6-5-13(10-16(15)25-2)19(22-23)20-14-11-18(27-4)17(26-3)9-12(14)7-8-21-20/h5-11,23H,1-4H3/b22-19+.
What are the key properties of (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine has a molecular weight of 368.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 135455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).