N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide

C22H28N4O2 — CID 171148838

IUPACN-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide
SMILESCc1noc(C23CC(NC(=O)C4CCC4)CC2CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C22H28N4O2/c1-15-23-21(28-25-15)22-11-19(24-20(27)17-8-5-9-17)10-18(22)13-26(14-22)12-16-6-3-2-4-7-16/h2-4,6-7,17-19H,5,8-14H2,1H3,(H,24,27)
InChIKeyYTRAOKGCHKKVCY-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.83
Rot. Bonds5

About N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide

N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide (PubChem CID 171148838) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide
PubChem CID171148838
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide
SMILESCc1noc(C23CC(NC(=O)C4CCC4)CC2CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C22H28N4O2/c1-15-23-21(28-25-15)22-11-19(24-20(27)17-8-5-9-17)10-18(22)13-26(14-22)12-16-6-3-2-4-7-16/h2-4,6-7,17-19H,5,8-14H2,1H3,(H,24,27)
InChIKeyYTRAOKGCHKKVCY-UHFFFAOYSA-N
XLogP2.83
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-propan-2-ylurea
CID 146073273
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-ethoxyacetamide
CID 146073257
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methanesulfonamide
CID 171149004
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-methylpyridine-4-carboxamide
CID 146073285
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclopropanesulfonamide
CID 146073341
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-imidazol-1-ylacetamide
CID 146073263
1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea
CID 171149000
1-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea
CID 146073294
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]morpholine-4-sulfonamide
CID 171149001
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclopent-3-ene-1-carboxamide
CID 146073082
[2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171143494
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]furan-2-carboxamide
CID 146072966

Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide?
The IUPAC name of N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide (CID 171148838) is N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide is Cc1noc(C23CC(NC(=O)C4CCC4)CC2CN(Cc2ccccc2)C3)n1.
What is the InChIKey of N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide?
The InChIKey is YTRAOKGCHKKVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-23-21(28-25-15)22-11-19(24-20(27)17-8-5-9-17)10-18(22)13-26(14-22)12-16-6-3-2-4-7-16/h2-4,6-7,17-19H,5,8-14H2,1H3,(H,24,27).
What are the key properties of N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide?
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide is sourced from PubChem (CID 171148838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).