methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

C24H33N5O4 — CID 14879907

IUPACmethyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2ncnc(C(C)C)c2=O)CC1
InChIInChI=1S/C24H33N5O4/c1-5-20(30)29(19-9-7-6-8-10-19)24(23(32)33-4)11-13-27(14-12-24)15-16-28-22(31)21(18(2)3)25-17-26-28/h6-10,17-18H,5,11-16H2,1-4H3
InChIKeyAAMZKHQMZAFZCZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.21
Rot. Bonds8

About methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 14879907) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID14879907
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Namemethyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2ncnc(C(C)C)c2=O)CC1
InChIInChI=1S/C24H33N5O4/c1-5-20(30)29(19-9-7-6-8-10-19)24(23(32)33-4)11-13-27(14-12-24)15-16-28-22(31)21(18(2)3)25-17-26-28/h6-10,17-18H,5,11-16H2,1-4H3
InChIKeyAAMZKHQMZAFZCZ-UHFFFAOYSA-N
XLogP2.21
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 14879907) is methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2ncnc(C(C)C)c2=O)CC1.
What is the InChIKey of methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is AAMZKHQMZAFZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-5-20(30)29(19-9-7-6-8-10-19)24(23(32)33-4)11-13-27(14-12-24)15-16-28-22(31)21(18(2)3)25-17-26-28/h6-10,17-18H,5,11-16H2,1-4H3.
What are the key properties of methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(6-oxo-5-propan-2-yl-1,2,4-triazin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 14879907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).