N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide

C21H27N5O3 — CID 146073160

IUPACN-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide
SMILESCc1noc([C@]23C[C@H](NC(=O)Cc4ccncc4)C[C@H]2CN(C(=O)C(C)C)C3)n1
InChIInChI=1S/C21H27N5O3/c1-13(2)19(28)26-11-16-9-17(24-18(27)8-15-4-6-22-7-5-15)10-21(16,12-26)20-23-14(3)25-29-20/h4-7,13,16-17H,8-12H2,1-3H3,(H,24,27)/t16-,17+,21-/m0/s1
InChIKeyAEIOISXNZJVPPB-FVJLSDCUSA-N
MW397.48 g/mol
LogP1.65
Rot. Bonds5

About N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide

N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide (PubChem CID 146073160) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide
PubChem CID146073160
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide
SMILESCc1noc([C@]23C[C@H](NC(=O)Cc4ccncc4)C[C@H]2CN(C(=O)C(C)C)C3)n1
InChIInChI=1S/C21H27N5O3/c1-13(2)19(28)26-11-16-9-17(24-18(27)8-15-4-6-22-7-5-15)10-21(16,12-26)20-23-14(3)25-29-20/h4-7,13,16-17H,8-12H2,1-3H3,(H,24,27)/t16-,17+,21-/m0/s1
InChIKeyAEIOISXNZJVPPB-FVJLSDCUSA-N
XLogP1.65
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide (CID 146073160) is N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide is Cc1noc([C@]23C[C@H](NC(=O)Cc4ccncc4)C[C@H]2CN(C(=O)C(C)C)C3)n1.
What is the InChIKey of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide?
The InChIKey is AEIOISXNZJVPPB-FVJLSDCUSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13(2)19(28)26-11-16-9-17(24-18(27)8-15-4-6-22-7-5-15)10-21(16,12-26)20-23-14(3)25-29-20/h4-7,13,16-17H,8-12H2,1-3H3,(H,24,27)/t16-,17+,21-/m0/s1.
What are the key properties of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide?
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide has a molecular weight of 397.48 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 146073160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).