dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H33N3O6 — CID 11798168

IUPACdimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(CN2CCN(C)CC2)c(O)c(OC)c1
InChIInChI=1S/C24H33N3O6/c1-14-19(23(29)32-5)21(20(15(2)25-14)24(30)33-6)16-11-17(22(28)18(12-16)31-4)13-27-9-7-26(3)8-10-27/h11-12,21,25,28H,7-10,13H2,1-6H3
InChIKeyZXPZTARCLCPTJM-UHFFFAOYSA-N
MW459.54 g/mol
LogP1.73
Rot. Bonds6

About dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11798168) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11798168
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Namedimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(CN2CCN(C)CC2)c(O)c(OC)c1
InChIInChI=1S/C24H33N3O6/c1-14-19(23(29)32-5)21(20(15(2)25-14)24(30)33-6)16-11-17(22(28)18(12-16)31-4)13-27-9-7-26(3)8-10-27/h11-12,21,25,28H,7-10,13H2,1-6H3
InChIKeyZXPZTARCLCPTJM-UHFFFAOYSA-N
XLogP1.73
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11798168) is dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(CN2CCN(C)CC2)c(O)c(OC)c1.
What is the InChIKey of dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZXPZTARCLCPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-14-19(23(29)32-5)21(20(15(2)25-14)24(30)33-6)16-11-17(22(28)18(12-16)31-4)13-27-9-7-26(3)8-10-27/h11-12,21,25,28H,7-10,13H2,1-6H3.
What are the key properties of dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 459.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11798168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).