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

C27H35N5O3 — CID 171150116

IUPAC[2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOCCn1c(C)cc(C(=O)N2CCC3(c4nnc(C)o4)CN(Cc4ccccc4)CC3C2)c1C
InChIInChI=1S/C27H35N5O3/c1-19-14-24(20(2)32(19)12-13-34-4)25(33)31-11-10-27(26-29-28-21(3)35-26)18-30(16-23(27)17-31)15-22-8-6-5-7-9-22/h5-9,14,23H,10-13,15-18H2,1-4H3
InChIKeyDWEBJNYIVIHYNC-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.36
Rot. Bonds7

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

[2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 171150116) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID171150116
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name[2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOCCn1c(C)cc(C(=O)N2CCC3(c4nnc(C)o4)CN(Cc4ccccc4)CC3C2)c1C
InChIInChI=1S/C27H35N5O3/c1-19-14-24(20(2)32(19)12-13-34-4)25(33)31-11-10-27(26-29-28-21(3)35-26)18-30(16-23(27)17-31)15-22-8-6-5-7-9-22/h5-9,14,23H,10-13,15-18H2,1-4H3
InChIKeyDWEBJNYIVIHYNC-UHFFFAOYSA-N
XLogP3.36
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 146068625
(3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 146068666
(3aS,7aR)-5-(furan-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 146068664
[4-(2-methoxyethoxy)piperidin-1-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 91918283
(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804333
(3-aminopiperidin-1-yl)-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119379195
(5S,9S)-7-benzyl-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471686
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 30665324
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110880506
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575161
[(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
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 171150116) is [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone is COCCn1c(C)cc(C(=O)N2CCC3(c4nnc(C)o4)CN(Cc4ccccc4)CC3C2)c1C.
What is the InChIKey of [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is DWEBJNYIVIHYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-19-14-24(20(2)32(19)12-13-34-4)25(33)31-11-10-27(26-29-28-21(3)35-26)18-30(16-23(27)17-31)15-22-8-6-5-7-9-22/h5-9,14,23H,10-13,15-18H2,1-4H3.
What are the key properties of [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone?
[2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 477.61 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 171150116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).