tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate

C23H31BrN4O3 — CID 139516378

IUPACtert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2ncc(Br)nc2OCc2ccccc2)CC1
InChIInChI=1S/C23H31BrN4O3/c1-22(2,3)31-21(29)26-16-23(4)10-12-28(13-11-23)19-20(27-18(24)14-25-19)30-15-17-8-6-5-7-9-17/h5-9,14H,10-13,15-16H2,1-4H3,(H,26,29)
InChIKeyVSRVADCQWYLSQX-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 139516378) has the molecular formula C23H31BrN4O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID139516378
Molecular FormulaC23H31BrN4O3
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Nametert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2ncc(Br)nc2OCc2ccccc2)CC1
InChIInChI=1S/C23H31BrN4O3/c1-22(2,3)31-21(29)26-16-23(4)10-12-28(13-11-23)19-20(27-18(24)14-25-19)30-15-17-8-6-5-7-9-17/h5-9,14H,10-13,15-16H2,1-4H3,(H,26,29)
InChIKeyVSRVADCQWYLSQX-UHFFFAOYSA-N
XLogP4.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate
CID 170561140
tert-butyl N-[[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 175835276
tert-butyl N-[(1-benzyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 127264024
tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 171498916
tert-butyl 6-[[4-[4-methyl-4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]indazole-1-carboxylate
CID 67130062
tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455618
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
tert-butyl 6-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 66757137
tert-butyl N-[[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 139526080
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate (CID 139516378) is tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OC(C)(C)C)CCN(c2ncc(Br)nc2OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is VSRVADCQWYLSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O3/c1-22(2,3)31-21(29)26-16-23(4)10-12-28(13-11-23)19-20(27-18(24)14-25-19)30-15-17-8-6-5-7-9-17/h5-9,14H,10-13,15-16H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 491.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 139516378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).