[(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

C22H25N5O3 — CID 146068567

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]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2ocnc2C)C3)no1
InChIInChI=1S/C22H25N5O3/c1-15-19(29-14-23-15)20(28)27-9-8-18-11-26(10-17-6-4-3-5-7-17)12-22(18,13-27)21-24-16(2)30-25-21/h3-7,14,18H,8-13H2,1-2H3/t18-,22+/m0/s1
InChIKeyGTUPVTYUGKKQOE-PGRDOPGGSA-N
MW407.47 g/mol
LogP2.59
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]-(4-methyl-1,3-oxazol-5-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]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 146068567) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 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]-(4-methyl-1,3-oxazol-5-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]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID146068567
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
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]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2ocnc2C)C3)no1
InChIInChI=1S/C22H25N5O3/c1-15-19(29-14-23-15)20(28)27-9-8-18-11-26(10-17-6-4-3-5-7-17)12-22(18,13-27)21-24-16(2)30-25-21/h3-7,14,18H,8-13H2,1-2H3/t18-,22+/m0/s1
InChIKeyGTUPVTYUGKKQOE-PGRDOPGGSA-N
XLogP2.59
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.59
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]-(4-methyl-1,3-oxazol-5-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]-(1-ethylpyrazol-3-yl)methanone
CID 146070478
(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
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 42377516
[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25305875
N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide
CID 110077968
[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
1-benzyl-8-(4-methyl-1,3-oxazole-5-carbonyl)-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166619184
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 91922828

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]-(4-methyl-1,3-oxazol-5-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]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 146068567) 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]-(4-methyl-1,3-oxazol-5-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]-(4-methyl-1,3-oxazol-5-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]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2ocnc2C)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]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is GTUPVTYUGKKQOE-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-19(29-14-23-15)20(28)27-9-8-18-11-26(10-17-6-4-3-5-7-17)12-22(18,13-27)21-24-16(2)30-25-21/h3-7,14,18H,8-13H2,1-2H3/t18-,22+/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]-(4-methyl-1,3-oxazol-5-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]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 2.59, 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]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 146068567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).