1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

C18H24N2O — CID 107127326

IUPAC1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESO=C(C1CCc2ccccc2C1)N1CC2CCCNC2C1
InChIInChI=1S/C18H24N2O/c21-18(20-11-16-6-3-9-19-17(16)12-20)15-8-7-13-4-1-2-5-14(13)10-15/h1-2,4-5,15-17,19H,3,6-12H2
InChIKeyKHXAEOQOEHALGJ-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.00
Rot. Bonds1

About 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (PubChem CID 107127326) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
PubChem CID107127326
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESO=C(C1CCc2ccccc2C1)N1CC2CCCNC2C1
InChIInChI=1S/C18H24N2O/c21-18(20-11-16-6-3-9-19-17(16)12-20)15-8-7-13-4-1-2-5-14(13)10-15/h1-2,4-5,15-17,19H,3,6-12H2
InChIKeyKHXAEOQOEHALGJ-UHFFFAOYSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 102680031
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-cyclooctylmethanone
CID 102679761
[(3R)-3-methylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107126386
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]-(oxan-4-yl)methanone
CID 102679573
[(3R)-3-aminopyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127292
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680653
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107002292
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(oxan-3-yl)methanone
CID 102680401
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone
CID 102679631
[3-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107125909

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (CID 107127326) is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is O=C(C1CCc2ccccc2C1)N1CC2CCCNC2C1.
What is the InChIKey of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is KHXAEOQOEHALGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c21-18(20-11-16-6-3-9-19-17(16)12-20)15-8-7-13-4-1-2-5-14(13)10-15/h1-2,4-5,15-17,19H,3,6-12H2.
What are the key properties of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 284.40 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 107127326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).