(3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride

C30H37ClN2O6 — CID 6438834

IUPAC(3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride
SMILESCCOc1ccc(/C=C2\Cc3cc(OCC)c(OCC)cc3CN2)cc1OCC.Cl.O=C(O)c1cccnc1
InChIInChI=1S/C24H31NO4.C6H5NO2.ClH/c1-5-26-21-10-9-17(12-22(21)27-6-2)11-20-13-18-14-23(28-7-3)24(29-8-4)15-19(18)16-25-20;8-6(9)5-2-1-3-7-4-5;/h9-12,14-15,25H,5-8,13,16H2,1-4H3;1-4H,(H,8,9);1H/b20-11+;;
InChIKeyPZOAOSDRWLCEKJ-XIIGDXBDSA-N
MW557.09 g/mol
LogP6.17
Rot. Bonds10

About (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride

(3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride (PubChem CID 6438834) has the molecular formula C30H37ClN2O6 and a molecular weight of 557.09 g/mol. Its IUPAC name is (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride
PubChem CID6438834
Molecular FormulaC30H37ClN2O6
Molecular Weight557.09 g/mol
Exact Mass556.23
IUPAC Name(3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride
SMILESCCOc1ccc(/C=C2\Cc3cc(OCC)c(OCC)cc3CN2)cc1OCC.Cl.O=C(O)c1cccnc1
InChIInChI=1S/C24H31NO4.C6H5NO2.ClH/c1-5-26-21-10-9-17(12-22(21)27-6-2)11-20-13-18-14-23(28-7-3)24(29-8-4)15-19(18)16-25-20;8-6(9)5-2-1-3-7-4-5;/h9-12,14-15,25H,5-8,13,16H2,1-4H3;1-4H,(H,8,9);1H/b20-11+;;
InChIKeyPZOAOSDRWLCEKJ-XIIGDXBDSA-N
XLogP6.17
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride (CID 6438834) is (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride is CCOc1ccc(/C=C2\Cc3cc(OCC)c(OCC)cc3CN2)cc1OCC.Cl.O=C(O)c1cccnc1.
What is the InChIKey of (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is PZOAOSDRWLCEKJ-XIIGDXBDSA-N. The full InChI is InChI=1S/C24H31NO4.C6H5NO2.ClH/c1-5-26-21-10-9-17(12-22(21)27-6-2)11-20-13-18-14-23(28-7-3)24(29-8-4)15-19(18)16-25-20;8-6(9)5-2-1-3-7-4-5;/h9-12,14-15,25H,5-8,13,16H2,1-4H3;1-4H,(H,8,9);1H/b20-11+;;.
What are the key properties of (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride?
(3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 557.09 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline;pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 6438834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).