tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate

C30H34N4O3 — CID 147745584

IUPACtert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(CC(=O)OC(C)(C)C)CC3)c(=O)n2C)cc1
InChIInChI=1S/C30H34N4O3/c1-20-6-10-24(11-7-20)27-26(23-12-8-22(19-31)9-13-23)32-28(29(36)33(27)5)34-16-14-21(15-17-34)18-25(35)37-30(2,3)4/h6-13,21H,14-18H2,1-5H3
InChIKeyHBEXPKPHIZGCCR-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate

tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate (PubChem CID 147745584) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate
PubChem CID147745584
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Nametert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(CC(=O)OC(C)(C)C)CC3)c(=O)n2C)cc1
InChIInChI=1S/C30H34N4O3/c1-20-6-10-24(11-7-20)27-26(23-12-8-22(19-31)9-13-23)32-28(29(36)33(27)5)34-16-14-21(15-17-34)18-25(35)37-30(2,3)4/h6-13,21H,14-18H2,1-5H3
InChIKeyHBEXPKPHIZGCCR-UHFFFAOYSA-N
XLogP5.24
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate (CID 147745584) is tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate is Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(CC(=O)OC(C)(C)C)CC3)c(=O)n2C)cc1.
What is the InChIKey of tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate?
The InChIKey is HBEXPKPHIZGCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-20-6-10-24(11-7-20)27-26(23-12-8-22(19-31)9-13-23)32-28(29(36)33(27)5)34-16-14-21(15-17-34)18-25(35)37-30(2,3)4/h6-13,21H,14-18H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate has a molecular weight of 498.63 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 147745584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).