4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C20H27N3O8 — CID 4858055

IUPAC4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C20H27N3O8/c1-11-15(18(26)29-4)17(16(12(2)21-11)19(27)30-5)20(28)31-10-14(25)23-8-6-22(7-9-23)13(3)24/h17,21H,6-10H2,1-5H3
InChIKeyBNDZMOGKPPIBCF-UHFFFAOYSA-N
MW437.45 g/mol
LogP-0.67
Rot. Bonds5

About 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 4858055) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID4858055
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C20H27N3O8/c1-11-15(18(26)29-4)17(16(12(2)21-11)19(27)30-5)20(28)31-10-14(25)23-8-6-22(7-9-23)13(3)24/h17,21H,6-10H2,1-5H3
InChIKeyBNDZMOGKPPIBCF-UHFFFAOYSA-N
XLogP-0.67
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 4858055) is 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is BNDZMOGKPPIBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-11-15(18(26)29-4)17(16(12(2)21-11)19(27)30-5)20(28)31-10-14(25)23-8-6-22(7-9-23)13(3)24/h17,21H,6-10H2,1-5H3.
What are the key properties of 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 437.45 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 4858055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).