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

C16H22N2O3 — CID 102680141

IUPAC1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC2CCCNC2C1
InChIInChI=1S/C16H22N2O3/c1-20-13-6-3-7-14(21-2)15(13)16(19)18-9-11-5-4-8-17-12(11)10-18/h3,6-7,11-12,17H,4-5,8-10H2,1-2H3
InChIKeyIZVTZUIRKYRKGJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.53
Rot. Bonds3

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

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone (PubChem CID 102680141) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone
PubChem CID102680141
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC2CCCNC2C1
InChIInChI=1S/C16H22N2O3/c1-20-13-6-3-7-14(21-2)15(13)16(19)18-9-11-5-4-8-17-12(11)10-18/h3,6-7,11-12,17H,4-5,8-10H2,1-2H3
InChIKeyIZVTZUIRKYRKGJ-UHFFFAOYSA-N
XLogP1.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680601
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 102679787
(2-fluoro-6-methoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999724
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 102679914
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
CID 102680206
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromo-2-fluorophenyl)methanone
CID 107956331
(2,3-dimethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999366
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-(2-methoxyphenyl)methanone
CID 53385289
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(furan-2-yl)methanone
CID 68604060

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone (CID 102680141) is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CC2CCCNC2C1.
What is the InChIKey of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone?
The InChIKey is IZVTZUIRKYRKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-13-6-3-7-14(21-2)15(13)16(19)18-9-11-5-4-8-17-12(11)10-18/h3,6-7,11-12,17H,4-5,8-10H2,1-2H3.
What are the key properties of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone?
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone has a molecular weight of 290.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 102680141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).