tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate

C27H32N4O2 — CID 162718211

IUPACtert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H32N4O2/c1-27(2,3)33-26(32)29-18-20-14-16-31(17-15-20)23-19-28-24(21-10-6-4-7-11-21)25(30-23)22-12-8-5-9-13-22/h4-13,19-20H,14-18H2,1-3H3,(H,29,32)
InChIKeyHKLNQUBMPQZRDO-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 162718211) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate
PubChem CID162718211
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Nametert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H32N4O2/c1-27(2,3)33-26(32)29-18-20-14-16-31(17-15-20)23-19-28-24(21-10-6-4-7-11-21)25(30-23)22-12-8-5-9-13-22/h4-13,19-20H,14-18H2,1-3H3,(H,29,32)
InChIKeyHKLNQUBMPQZRDO-UHFFFAOYSA-N
XLogP5.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate (CID 162718211) is tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is HKLNQUBMPQZRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-27(2,3)33-26(32)29-18-20-14-16-31(17-15-20)23-19-28-24(21-10-6-4-7-11-21)25(30-23)22-12-8-5-9-13-22/h4-13,19-20H,14-18H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 444.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 162718211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).