2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate

C25H36N4O3 — CID 97085680

IUPAC2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NCCOC(=O)[C@@H]1CCC(=O)N(C)C1c1cnn(C)c1
InChIInChI=1S/C25H36N4O3/c1-16(2)19-8-7-9-20(17(3)4)23(19)26-12-13-32-25(31)21-10-11-22(30)29(6)24(21)18-14-27-28(5)15-18/h7-9,14-17,21,24,26H,10-13H2,1-6H3/t21-,24?/m1/s1
InChIKeyWJGZWDLFWJNWCG-CILPGNKCSA-N
MW440.59 g/mol
LogP4.23
Rot. Bonds8

About 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate

2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate (PubChem CID 97085680) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate
PubChem CID97085680
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NCCOC(=O)[C@@H]1CCC(=O)N(C)C1c1cnn(C)c1
InChIInChI=1S/C25H36N4O3/c1-16(2)19-8-7-9-20(17(3)4)23(19)26-12-13-32-25(31)21-10-11-22(30)29(6)24(21)18-14-27-28(5)15-18/h7-9,14-17,21,24,26H,10-13H2,1-6H3/t21-,24?/m1/s1
InChIKeyWJGZWDLFWJNWCG-CILPGNKCSA-N
XLogP4.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate (CID 97085680) is 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate is CC(C)c1cccc(C(C)C)c1NCCOC(=O)[C@@H]1CCC(=O)N(C)C1c1cnn(C)c1.
What is the InChIKey of 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate?
The InChIKey is WJGZWDLFWJNWCG-CILPGNKCSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-16(2)19-8-7-9-20(17(3)4)23(19)26-12-13-32-25(31)21-10-11-22(30)29(6)24(21)18-14-27-28(5)15-18/h7-9,14-17,21,24,26H,10-13H2,1-6H3/t21-,24?/m1/s1.
What are the key properties of 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate?
2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 97085680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).