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

C29H33N5O3 — CID 118610209

IUPACtert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)n2C)cc1
InChIInChI=1S/C29H33N5O3/c1-19-6-10-22(11-7-19)25-24(21-12-8-20(18-30)9-13-21)32-26(27(35)33(25)5)34-16-14-23(15-17-34)31-28(36)37-29(2,3)4/h6-13,23H,14-17H2,1-5H3,(H,31,36)
InChIKeyZFHBHZXQPJGRCR-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.79
Rot. Bonds4

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

tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate (PubChem CID 118610209) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate
PubChem CID118610209
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Nametert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)n2C)cc1
InChIInChI=1S/C29H33N5O3/c1-19-6-10-22(11-7-19)25-24(21-12-8-20(18-30)9-13-21)32-26(27(35)33(25)5)34-16-14-23(15-17-34)31-28(36)37-29(2,3)4/h6-13,23H,14-17H2,1-5H3,(H,31,36)
InChIKeyZFHBHZXQPJGRCR-UHFFFAOYSA-N
XLogP4.79
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate (CID 118610209) is tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate is Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)n2C)cc1.
What is the InChIKey of tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is ZFHBHZXQPJGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-19-6-10-22(11-7-19)25-24(21-12-8-20(18-30)9-13-21)32-26(27(35)33(25)5)34-16-14-23(15-17-34)31-28(36)37-29(2,3)4/h6-13,23H,14-17H2,1-5H3,(H,31,36).
What are the key properties of tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 499.62 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(4-cyanophenyl)-4-methyl-5-(4-methylphenyl)-3-oxopyrazin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 118610209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).