(E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one

C22H26N4O2 — CID 128968873

IUPAC(E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one
SMILESCc1ccncc1/C=C/C(=O)N1C[C@H]2CCC[C@@]2(c2nc(CC3CC3)no2)C1
InChIInChI=1S/C22H26N4O2/c1-15-8-10-23-12-17(15)6-7-20(27)26-13-18-3-2-9-22(18,14-26)21-24-19(25-28-21)11-16-4-5-16/h6-8,10,12,16,18H,2-5,9,11,13-14H2,1H3/b7-6+/t18-,22-/m1/s1
InChIKeyDEJZIWZJIIJDEO-VWOJUMNXSA-N
MW378.48 g/mol
LogP3.32
Rot. Bonds5

About (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one

(E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one (PubChem CID 128968873) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one
PubChem CID128968873
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one
SMILESCc1ccncc1/C=C/C(=O)N1C[C@H]2CCC[C@@]2(c2nc(CC3CC3)no2)C1
InChIInChI=1S/C22H26N4O2/c1-15-8-10-23-12-17(15)6-7-20(27)26-13-18-3-2-9-22(18,14-26)21-24-19(25-28-21)11-16-4-5-16/h6-8,10,12,16,18H,2-5,9,11,13-14H2,1H3/b7-6+/t18-,22-/m1/s1
InChIKeyDEJZIWZJIIJDEO-VWOJUMNXSA-N
XLogP3.32
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one with MolForge

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Related Compounds

4-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid
CID 154762917
(4S)-4-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl]-1-methylpyrrolidin-2-one
CID 129325536
4-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]pyridine-3-carboxamide
CID 167951502
2-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N-(2,6-dimethylphenyl)acetamide
CID 128968570
2-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 128968559
1-[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropan-1-one
CID 128968177
(3aS,6aS)-N-ethyl-N-propan-2-yl-3a-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 128980948
1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
CID 128966010
5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120858308
1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one
CID 128970122
[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone
CID 128966066
1-[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 100745856

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one (CID 128968873) is (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one is Cc1ccncc1/C=C/C(=O)N1C[C@H]2CCC[C@@]2(c2nc(CC3CC3)no2)C1.
What is the InChIKey of (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one?
The InChIKey is DEJZIWZJIIJDEO-VWOJUMNXSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-8-10-23-12-17(15)6-7-20(27)26-13-18-3-2-9-22(18,14-26)21-24-19(25-28-21)11-16-4-5-16/h6-8,10,12,16,18H,2-5,9,11,13-14H2,1H3/b7-6+/t18-,22-/m1/s1.
What are the key properties of (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one?
(E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one has a molecular weight of 378.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aS,6aS)-3a-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(4-methyl-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 128968873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).