BIAdb Pencardin 2924

From DrugPedia: A Wikipedia for Drug discovery

Show 3-D Structure

Show 2-D Structure

BIAdb Pencardin 2924
Systematic (IUPAC) name
2,2-bis(hydroxymethyl)propane-1,3-diol;(1E)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline; 1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine; 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;hydrochloride
Identifiers
CAS number	?
ATC code	?
PubChem	6441949
Chemical data
Formula	C57H80ClN13O15
Mol. mass	1222.7762
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Contents 1 Description 2 Source 3 Function 4 General Properties 5 External Links

[edit] Description

[edit] Source

N/A

[edit] Function

Unknown

[edit] General Properties

*Molecular Weight

1222.7762

*Exact Mass

1221.558537

*Molecular Formula

C₅₇H₈₀ClN₁₃O₁₅

*IUPAC NAME

2,2-bis(hydroxymethyl)propane-1,3-diol;(1E)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline; 1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine; 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;hydrochloride

*Canonical Smiles

CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC.CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N.C(C(CO)(CO)CO)O.Cl

*Isomeric Smiles

CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CCOC1=C(C=C(C=C1)/C=C/2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC.CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N.C(C(CO)(CO)CO)O.Cl

*XLogP

N/A

*Hydrogen bond donor

12

*Hydrogen bond acceptor

20

*Rotational Bond Count

16

*Topological Polar Surface Area

396

[edit] External Links

• Pubchem

Link to BIAdb Database