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

C13H19N3O — CID 102680206

IUPAC1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CC2CCCNC2C1
InChIInChI=1S/C13H19N3O/c1-15-7-3-5-12(15)13(17)16-8-10-4-2-6-14-11(10)9-16/h3,5,7,10-11,14H,2,4,6,8-9H2,1H3
InChIKeyXPCNRWAGWVHWKM-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.85
Rot. Bonds1

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

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone (PubChem CID 102680206) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
PubChem CID102680206
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CC2CCCNC2C1
InChIInChI=1S/C13H19N3O/c1-15-7-3-5-12(15)13(17)16-8-10-4-2-6-14-11(10)9-16/h3,5,7,10-11,14H,2,4,6,8-9H2,1H3
InChIKeyXPCNRWAGWVHWKM-UHFFFAOYSA-N
XLogP0.85
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-(2,6-dimethoxyphenyl)methanone
CID 102680141
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 102680033
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
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 102679914
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,4-dihydroxyphenyl)methanone
CID 102680487
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 65416595
[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 133139984
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119580519

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-methylpyrrol-2-yl)methanone?
The IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone (CID 102680206) is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-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-methylpyrrol-2-yl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CC2CCCNC2C1.
What is the InChIKey of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone?
The InChIKey is XPCNRWAGWVHWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-15-7-3-5-12(15)13(17)16-8-10-4-2-6-14-11(10)9-16/h3,5,7,10-11,14H,2,4,6,8-9H2,1H3.
What are the key properties of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone?
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone has a molecular weight of 233.31 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 102680206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).