4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole

C17H21N3O — CID 102681708

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole
SMILESc1ccc(-c2nc(CN3CCCC4CNCC43)co2)cc1
InChIInChI=1S/C17H21N3O/c1-2-5-13(6-3-1)17-19-15(12-21-17)11-20-8-4-7-14-9-18-10-16(14)20/h1-3,5-6,12,14,16,18H,4,7-11H2
InChIKeyLBGHFJAAWGFMHV-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.53
Rot. Bonds3

About 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole

4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole (PubChem CID 102681708) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole
PubChem CID102681708
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole
SMILESc1ccc(-c2nc(CN3CCCC4CNCC43)co2)cc1
InChIInChI=1S/C17H21N3O/c1-2-5-13(6-3-1)17-19-15(12-21-17)11-20-8-4-7-14-9-18-10-16(14)20/h1-3,5-6,12,14,16,18H,4,7-11H2
InChIKeyLBGHFJAAWGFMHV-UHFFFAOYSA-N
XLogP2.53
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole with MolForge

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Related Compounds

[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916281
[3-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119926244
4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 86953301
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 120756729
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one
CID 136899036
1-[(1-cyclopentylpyrazol-3-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681665
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338
4-[[(3aS,6aS)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 162625384
4-[[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 74249790
4-[(2-benzylpyrrolidin-1-yl)methyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 47025430
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole (CID 102681708) is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole is c1ccc(-c2nc(CN3CCCC4CNCC43)co2)cc1.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole?
The InChIKey is LBGHFJAAWGFMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-5-13(6-3-1)17-19-15(12-21-17)11-20-8-4-7-14-9-18-10-16(14)20/h1-3,5-6,12,14,16,18H,4,7-11H2.
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole?
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole has a molecular weight of 283.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole is sourced from PubChem (CID 102681708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).