BIAdb Nicospan 2774

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BIAdb Nicospan 2774
Systematic (IUPAC) name
(3E)-3-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-2,4-dihydro-1H-isoquinoline; pyridine-3-carboxylic acid; hydrochloride
Identifiers
CAS number	?
ATC code	?
PubChem	6438834
Chemical data
Formula	C₃₀H₃₇ClN₂O₆
Mol. mass	557.07758
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

557.07758

*Exact Mass

556.234015

*Molecular Formula

C₃₀H₃₇ClN₂O₆

*IUPAC NAME

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

*Canonical Smiles

CCOC1=C(C=C(C=C1)C=C2CC3=CC(=C(C=C3CN2)OCC)OCC)OCC.C1=CC(=CN=C1)C(=O)O.Cl

*Isomeric Smiles

CCOC1=C(C=C(C=C1)/C=C/2CC3=CC(=C(C=C3CN2)OCC)OCC)OCC.C1=CC(=CN=C1)C(=O)O.Cl

*XLogP

N/A

*Hydrogen bond donor

3

*Hydrogen bond acceptor

8

*Rotational Bond Count

10

*Topological Polar Surface Area

99.1