[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone

C18H28N4O2 — CID 124778052

IUPAC[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone
SMILESCc1nc(C[C@@H]2CCCN(C(=O)[C@@H]3C[C@H]4CCCC[C@H]4N3)C2)no1
InChIInChI=1S/C18H28N4O2/c1-12-19-17(21-24-12)9-13-5-4-8-22(11-13)18(23)16-10-14-6-2-3-7-15(14)20-16/h13-16,20H,2-11H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyJDMKAFYWDQTWIA-JJXSEGSLSA-N
MW332.45 g/mol
LogP2.08
Rot. Bonds3

About [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone

[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone (PubChem CID 124778052) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone
PubChem CID124778052
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone
SMILESCc1nc(C[C@@H]2CCCN(C(=O)[C@@H]3C[C@H]4CCCC[C@H]4N3)C2)no1
InChIInChI=1S/C18H28N4O2/c1-12-19-17(21-24-12)9-13-5-4-8-22(11-13)18(23)16-10-14-6-2-3-7-15(14)20-16/h13-16,20H,2-11H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyJDMKAFYWDQTWIA-JJXSEGSLSA-N
XLogP2.08
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[(3R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 124697986
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119880839
[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119775650
2-(1-aminocyclobutyl)-1-[(3R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]ethanone
CID 124697978
[(3R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone
CID 124626357
2-methyl-3-(methylamino)-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]propan-1-one;hydrochloride
CID 119775640
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
4-amino-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]pentan-1-one
CID 120562335
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119873384
(2S)-2-amino-3,3-dimethyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119775634
(3R)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-prop-2-enylpiperidine-1-carboxamide
CID 97074173

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone (CID 124778052) is [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone is Cc1nc(C[C@@H]2CCCN(C(=O)[C@@H]3C[C@H]4CCCC[C@H]4N3)C2)no1.
What is the InChIKey of [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is JDMKAFYWDQTWIA-JJXSEGSLSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12-19-17(21-24-12)9-13-5-4-8-22(11-13)18(23)16-10-14-6-2-3-7-15(14)20-16/h13-16,20H,2-11H2,1H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone?
[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 332.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124778052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).