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

C15H20N2O — CID 102679912

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C15H20N2O/c1-11-4-6-12(7-5-11)15(18)17-9-13-3-2-8-16-14(13)10-17/h4-7,13-14,16H,2-3,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyOCDWQOMZQMLUPI-UONOGXRCSA-N
MW244.34 g/mol
LogP1.82
Rot. Bonds1

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone (PubChem CID 102679912) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
PubChem CID102679912
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C15H20N2O/c1-11-4-6-12(7-5-11)15(18)17-9-13-3-2-8-16-14(13)10-17/h4-7,13-14,16H,2-3,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyOCDWQOMZQMLUPI-UONOGXRCSA-N
XLogP1.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)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-chlorophenyl)methanone
CID 102679580
(4-methylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259067
[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone
CID 130315831
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
CID 102680439
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102679572
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(4-methyl-3-nitrophenyl)methanone
CID 102680092
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672306
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 102679787
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70715204

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone (CID 102679912) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone?
The InChIKey is OCDWQOMZQMLUPI-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-4-6-12(7-5-11)15(18)17-9-13-3-2-8-16-14(13)10-17/h4-7,13-14,16H,2-3,8-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone has a molecular weight of 244.34 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 102679912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).