[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate

C21H26BrN5O4 — CID 151368384

IUPAC[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate
SMILESCNC(=O)c1cc(COC(=O)NCCC2CC3CN(c4ccc(Br)cn4)CC3C2)on1
InChIInChI=1S/C21H26BrN5O4/c1-23-20(28)18-8-17(31-26-18)12-30-21(29)24-5-4-13-6-14-10-27(11-15(14)7-13)19-3-2-16(22)9-25-19/h2-3,8-9,13-15H,4-7,10-12H2,1H3,(H,23,28)(H,24,29)
InChIKeyOPXHNCCPDIAXEG-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.97
Rot. Bonds7

About [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate

[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate (PubChem CID 151368384) has the molecular formula C21H26BrN5O4 and a molecular weight of 492.37 g/mol. Its IUPAC name is [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Name[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate
PubChem CID151368384
Molecular FormulaC21H26BrN5O4
Molecular Weight492.37 g/mol
Exact Mass491.12
IUPAC Name[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate
SMILESCNC(=O)c1cc(COC(=O)NCCC2CC3CN(c4ccc(Br)cn4)CC3C2)on1
InChIInChI=1S/C21H26BrN5O4/c1-23-20(28)18-8-17(31-26-18)12-30-21(29)24-5-4-13-6-14-10-27(11-15(14)7-13)19-3-2-16(22)9-25-19/h2-3,8-9,13-15H,4-7,10-12H2,1H3,(H,23,28)(H,24,29)
InChIKeyOPXHNCCPDIAXEG-UHFFFAOYSA-N
XLogP2.97
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate?
The IUPAC name of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate (CID 151368384) is [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate.
What is the SMILES notation for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate?
The canonical SMILES for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate is CNC(=O)c1cc(COC(=O)NCCC2CC3CN(c4ccc(Br)cn4)CC3C2)on1.
What is the InChIKey of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate?
The InChIKey is OPXHNCCPDIAXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O4/c1-23-20(28)18-8-17(31-26-18)12-30-21(29)24-5-4-13-6-14-10-27(11-15(14)7-13)19-3-2-16(22)9-25-19/h2-3,8-9,13-15H,4-7,10-12H2,1H3,(H,23,28)(H,24,29).
What are the key properties of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate?
[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate has a molecular weight of 492.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate is sourced from PubChem (CID 151368384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).