[(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

C23H28N6O2 — CID 146068551

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]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2cn(C)nc2C)C3)no1
InChIInChI=1S/C23H28N6O2/c1-16-20(13-27(3)25-16)21(30)29-10-9-19-12-28(11-18-7-5-4-6-8-18)14-23(19,15-29)22-24-17(2)31-26-22/h4-8,13,19H,9-12,14-15H2,1-3H3/t19-,23+/m0/s1
InChIKeyKTGNCSRGXKRMIW-WMZHIEFXSA-N
MW420.52 g/mol
LogP2.34
Rot. Bonds4

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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 146068551) 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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID146068551
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]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2cn(C)nc2C)C3)no1
InChIInChI=1S/C23H28N6O2/c1-16-20(13-27(3)25-16)21(30)29-10-9-19-12-28(11-18-7-5-4-6-8-18)14-23(19,15-29)22-24-17(2)31-26-22/h4-8,13,19H,9-12,14-15H2,1-3H3/t19-,23+/m0/s1
InChIKeyKTGNCSRGXKRMIW-WMZHIEFXSA-N
XLogP2.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.34
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]-(1,3-dimethylpyrazol-4-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]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 146068567
[(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-ethylpyrazol-3-yl)methanone
CID 146070478
[(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
(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
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 72894073
(1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 155876999
[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-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844559
(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802438
(1,3-dimethylpyrazol-4-yl)-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
CID 125001754
1-(1,3-dimethylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 75513234

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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-yl)methanone (CID 146068551) 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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2cn(C)nc2C)C3)no1.
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]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is KTGNCSRGXKRMIW-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-16-20(13-27(3)25-16)21(30)29-10-9-19-12-28(11-18-7-5-4-6-8-18)14-23(19,15-29)22-24-17(2)31-26-22/h4-8,13,19H,9-12,14-15H2,1-3H3/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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 420.52 g/mol, XLogP of 2.34, 4 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]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 146068551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).