(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C17H24N2O3 — CID 138387669

IUPAC(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1CC[C@@H]2CN(Cc3cccc(OCCO)c3)C[C@@H]2C1=O
InChIInChI=1S/C17H24N2O3/c1-18-6-5-14-11-19(12-16(14)17(18)21)10-13-3-2-4-15(9-13)22-8-7-20/h2-4,9,14,16,20H,5-8,10-12H2,1H3/t14-,16+/m1/s1
InChIKeyFICZCLRVYBIFOL-ZBFHGGJFSA-N
MW304.39 g/mol
LogP0.97
Rot. Bonds5

About (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138387669) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138387669
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1CC[C@@H]2CN(Cc3cccc(OCCO)c3)C[C@@H]2C1=O
InChIInChI=1S/C17H24N2O3/c1-18-6-5-14-11-19(12-16(14)17(18)21)10-13-3-2-4-15(9-13)22-8-7-20/h2-4,9,14,16,20H,5-8,10-12H2,1H3/t14-,16+/m1/s1
InChIKeyFICZCLRVYBIFOL-ZBFHGGJFSA-N
XLogP0.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one 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

2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride
CID 171330719
2-[1-cyclohexyl-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45233355
2-[(2S)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51635094
N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25035195
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
2-[3-[[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 56893383
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 70731413
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
N-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]methyl]propane-2-sulfonamide
CID 25037634
methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride
CID 171711182

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138387669) is (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CN1CC[C@@H]2CN(Cc3cccc(OCCO)c3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is FICZCLRVYBIFOL-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18-6-5-14-11-19(12-16(14)17(18)21)10-13-3-2-4-15(9-13)22-8-7-20/h2-4,9,14,16,20H,5-8,10-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 304.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138387669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).