1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid

C24H32N4O5 — CID 175598874

IUPAC1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid
SMILESCCOC(=O)C1(c2ccc(-c3cccnc3OCC)nn2)CCN(C(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C24H32N4O5/c1-6-32-20-16(9-8-13-25-20)17-10-11-19(27-26-17)24(22(31)33-7-2)12-14-28(23(3,4)5)18(15-24)21(29)30/h8-11,13,18H,6-7,12,14-15H2,1-5H3,(H,29,30)
InChIKeyZPRCOKZHZJPUNQ-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.09
Rot. Bonds7

About 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid

1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid (PubChem CID 175598874) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid
PubChem CID175598874
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid
SMILESCCOC(=O)C1(c2ccc(-c3cccnc3OCC)nn2)CCN(C(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C24H32N4O5/c1-6-32-20-16(9-8-13-25-20)17-10-11-19(27-26-17)24(22(31)33-7-2)12-14-28(23(3,4)5)18(15-24)21(29)30/h8-11,13,18H,6-7,12,14-15H2,1-5H3,(H,29,30)
InChIKeyZPRCOKZHZJPUNQ-UHFFFAOYSA-N
XLogP3.09
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid (CID 175598874) is 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid is CCOC(=O)C1(c2ccc(-c3cccnc3OCC)nn2)CCN(C(C)(C)C)C(C(=O)O)C1.
What is the InChIKey of 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid?
The InChIKey is ZPRCOKZHZJPUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-6-32-20-16(9-8-13-25-20)17-10-11-19(27-26-17)24(22(31)33-7-2)12-14-28(23(3,4)5)18(15-24)21(29)30/h8-11,13,18H,6-7,12,14-15H2,1-5H3,(H,29,30).
What are the key properties of 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid?
1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethoxycarbonyl-4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175598874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).