diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C30H43ClN2O6 — CID 139644773

IUPACdiethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCCCCCOC(=O)/C(C)=C/c1ccccc1C1C(C(=O)OCC)=C(C)NC(CN(C)C)=C1C(=O)OCC.Cl
InChIInChI=1S/C30H42N2O6.ClH/c1-8-11-14-17-38-28(33)20(4)18-22-15-12-13-16-23(22)26-25(29(34)36-9-2)21(5)31-24(19-32(6)7)27(26)30(35)37-10-3;/h12-13,15-16,18,26,31H,8-11,14,17,19H2,1-7H3;1H/b20-18+;
InChIKeyFAPGBXQDRPZXPH-KPJFUTMLSA-N
MW563.14 g/mol
LogP5.15
Rot. Bonds13

About diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 139644773) has the molecular formula C30H43ClN2O6 and a molecular weight of 563.14 g/mol. Its IUPAC name is diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
PubChem CID139644773
Molecular FormulaC30H43ClN2O6
Molecular Weight563.14 g/mol
Exact Mass562.28
IUPAC Namediethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCCCCCOC(=O)/C(C)=C/c1ccccc1C1C(C(=O)OCC)=C(C)NC(CN(C)C)=C1C(=O)OCC.Cl
InChIInChI=1S/C30H42N2O6.ClH/c1-8-11-14-17-38-28(33)20(4)18-22-15-12-13-16-23(22)26-25(29(34)36-9-2)21(5)31-24(19-32(6)7)27(26)30(35)37-10-3;/h12-13,15-16,18,26,31H,8-11,14,17,19H2,1-7H3;1H/b20-18+;
InChIKeyFAPGBXQDRPZXPH-KPJFUTMLSA-N
XLogP5.15
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.14
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 139644773) is diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is CCCCCOC(=O)/C(C)=C/c1ccccc1C1C(C(=O)OCC)=C(C)NC(CN(C)C)=C1C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The InChIKey is FAPGBXQDRPZXPH-KPJFUTMLSA-N. The full InChI is InChI=1S/C30H42N2O6.ClH/c1-8-11-14-17-38-28(33)20(4)18-22-15-12-13-16-23(22)26-25(29(34)36-9-2)21(5)31-24(19-32(6)7)27(26)30(35)37-10-3;/h12-13,15-16,18,26,31H,8-11,14,17,19H2,1-7H3;1H/b20-18+;.
What are the key properties of diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 563.14 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 139644773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).