[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone

C23H28N6O2 — CID 146070478

IUPAC[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CC[C@H]3CN(Cc4ccccc4)C[C@@]3(c3noc(C)n3)C2)n1
InChIInChI=1S/C23H28N6O2/c1-3-29-12-10-20(25-29)21(30)28-11-9-19-14-27(13-18-7-5-4-6-8-18)15-23(19,16-28)22-24-17(2)31-26-22/h4-8,10,12,19H,3,9,11,13-16H2,1-2H3/t19-,23+/m0/s1
InChIKeyNMQABFHISSIUHO-WMZHIEFXSA-N
MW420.52 g/mol
LogP2.51
Rot. Bonds5

About [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone

[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 146070478) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID146070478
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CC[C@H]3CN(Cc4ccccc4)C[C@@]3(c3noc(C)n3)C2)n1
InChIInChI=1S/C23H28N6O2/c1-3-29-12-10-20(25-29)21(30)28-11-9-19-14-27(13-18-7-5-4-6-8-18)15-23(19,16-28)22-24-17(2)31-26-22/h4-8,10,12,19H,3,9,11,13-16H2,1-2H3/t19-,23+/m0/s1
InChIKeyNMQABFHISSIUHO-WMZHIEFXSA-N
XLogP2.51
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
CID 146068569
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 146068551
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 146068567
(3aR,7aR)-2-benzyl-N-cyclohexyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 146068560
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethoxyphenyl)methanone
CID 146068554
[(3R)-1-(1-ethylpyrazole-3-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 92633373
(3,5-dimethylpiperidin-1-yl)-(1-ethylpyrazol-3-yl)methanone
CID 56725198
[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
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 95750159
(1-ethylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763373
1-(1-ethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 102549426
(1-ethylpyrazol-3-yl)-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170504334

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone (CID 146070478) is [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2CC[C@H]3CN(Cc4ccccc4)C[C@@]3(c3noc(C)n3)C2)n1.
What is the InChIKey of [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is NMQABFHISSIUHO-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-3-29-12-10-20(25-29)21(30)28-11-9-19-14-27(13-18-7-5-4-6-8-18)15-23(19,16-28)22-24-17(2)31-26-22/h4-8,10,12,19H,3,9,11,13-16H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone?
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 420.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 146070478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).