BIAdb Nicospan 2774
From DrugPedia: A Wikipedia for Drug discovery
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[http://crdd.osdd.net/raghava/biadb/detail.php?id=2774 Link to BIAdb Database] | [http://crdd.osdd.net/raghava/biadb/detail.php?id=2774 Link to BIAdb Database] | ||
| + | [[Category:BIAdb]] | ||
Current revision
| 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 | |
| Chemical data | |
| Formula | C30H37ClN2O6 |
| Mol. mass | 557.07758 |
| SMILES | & |
| Pharmacokinetic data | |
| Bioavailability | ? |
| Metabolism | ? |
| Half life | ? |
| Excretion | ? |
| Therapeutic considerations | |
| Pregnancy cat. |
? |
| Legal status | |
| Routes | ? |
Contents |
[edit] Description
[edit] Source
N/A
[edit] Function
Unknown
[edit] General Properties
*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
