1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one

C17H24N2O — CID 102680396

IUPAC1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CC3CCCNC3C2)c1
InChIInChI=1S/C17H24N2O/c1-13-4-2-5-14(10-13)7-8-17(20)19-11-15-6-3-9-18-16(15)12-19/h2,4-5,10,15-16,18H,3,6-9,11-12H2,1H3
InChIKeyWCLXLTFJUVAYPQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.14
Rot. Bonds3

About 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one

1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one (PubChem CID 102680396) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one
PubChem CID102680396
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CC3CCCNC3C2)c1
InChIInChI=1S/C17H24N2O/c1-13-4-2-5-14(10-13)7-8-17(20)19-11-15-6-3-9-18-16(15)12-19/h2,4-5,10,15-16,18H,3,6-9,11-12H2,1H3
InChIKeyWCLXLTFJUVAYPQ-UHFFFAOYSA-N
XLogP2.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
CID 102679971
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
3-pyridin-3-yl-1-(3-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 114289950
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 102679982
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone
CID 102680281
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110708807
1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 63395665
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one (CID 102680396) is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)N2CC3CCCNC3C2)c1.
What is the InChIKey of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one?
The InChIKey is WCLXLTFJUVAYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13-4-2-5-14(10-13)7-8-17(20)19-11-15-6-3-9-18-16(15)12-19/h2,4-5,10,15-16,18H,3,6-9,11-12H2,1H3.
What are the key properties of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one?
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 102680396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).