diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride

C30H39Cl2N3O4 — CID 155550995

IUPACdiethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride
SMILESCCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1ccc(CN2CCN(C)CC2)cc1.Cl.Cl
InChIInChI=1S/C30H37N3O4.2ClH/c1-4-36-29(34)26-21-33(20-23-9-7-6-8-10-23)22-27(30(35)37-5-2)28(26)25-13-11-24(12-14-25)19-32-17-15-31(3)16-18-32;;/h6-14,21-22,28H,4-5,15-20H2,1-3H3;2*1H
InChIKeyQARAYPKUKSZAQV-UHFFFAOYSA-N
MW576.57 g/mol
LogP4.77
Rot. Bonds9

About diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride

diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride (PubChem CID 155550995) has the molecular formula C30H39Cl2N3O4 and a molecular weight of 576.57 g/mol. Its IUPAC name is diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride.

Molecular Properties

Compound Namediethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride
PubChem CID155550995
Molecular FormulaC30H39Cl2N3O4
Molecular Weight576.57 g/mol
Exact Mass575.23
IUPAC Namediethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride
SMILESCCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1ccc(CN2CCN(C)CC2)cc1.Cl.Cl
InChIInChI=1S/C30H37N3O4.2ClH/c1-4-36-29(34)26-21-33(20-23-9-7-6-8-10-23)22-27(30(35)37-5-2)28(26)25-13-11-24(12-14-25)19-32-17-15-31(3)16-18-32;;/h6-14,21-22,28H,4-5,15-20H2,1-3H3;2*1H
InChIKeyQARAYPKUKSZAQV-UHFFFAOYSA-N
XLogP4.77
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride?
The IUPAC name of diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride (CID 155550995) is diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride.
What is the SMILES notation for diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride?
The canonical SMILES for diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride is CCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1ccc(CN2CCN(C)CC2)cc1.Cl.Cl.
What is the InChIKey of diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride?
The InChIKey is QARAYPKUKSZAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4.2ClH/c1-4-36-29(34)26-21-33(20-23-9-7-6-8-10-23)22-27(30(35)37-5-2)28(26)25-13-11-24(12-14-25)19-32-17-15-31(3)16-18-32;;/h6-14,21-22,28H,4-5,15-20H2,1-3H3;2*1H.
What are the key properties of diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride?
diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride has a molecular weight of 576.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride is sourced from PubChem (CID 155550995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).