tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate

C22H28BrN3O3 — CID 58044114

IUPACtert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
SMILESCn1cc(Br)nc(Cc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1=O
InChIInChI=1S/C22H28BrN3O3/c1-22(2,3)29-21(28)26-11-9-17(10-12-26)16-7-5-15(6-8-16)13-18-20(27)25(4)14-19(23)24-18/h5-8,14,17H,9-13H2,1-4H3
InChIKeyZYNMAFWZSIXIIW-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate (PubChem CID 58044114) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
PubChem CID58044114
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Nametert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
SMILESCn1cc(Br)nc(Cc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1=O
InChIInChI=1S/C22H28BrN3O3/c1-22(2,3)29-21(28)26-11-9-17(10-12-26)16-7-5-15(6-8-16)13-18-20(27)25(4)14-19(23)24-18/h5-8,14,17H,9-13H2,1-4H3
InChIKeyZYNMAFWZSIXIIW-UHFFFAOYSA-N
XLogP4.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10150767, Example 43
CID 137796690
tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate
CID 171843821
tert-butyl N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate
CID 175630095
9-[2-(4-Ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 20622676
Tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate
CID 139703753
Tert-butyl 4-(4-methylphenyl)-2-oxopiperidine-1-carboxylate
CID 139936140
Tert-butyl 4-(4-ethylphenyl)-2-oxopiperidine-1-carboxylate
CID 139936147
tert-butyl N-methyl-N-[[4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 142446246
tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate
CID 154677450
tert-butyl N-methyl-N-[[4-(2-methyl-4-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 156190946
tert-butyl N-methyl-N-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 156191140
Tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate
CID 162018573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate (CID 58044114) is tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate is Cn1cc(Br)nc(Cc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1=O.
What is the InChIKey of tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is ZYNMAFWZSIXIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-22(2,3)29-21(28)26-11-9-17(10-12-26)16-7-5-15(6-8-16)13-18-20(27)25(4)14-19(23)24-18/h5-8,14,17H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 462.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58044114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).