(3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

C16H22N2O — CID 133140047

IUPAC(3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESC[C@H]1C(=O)NC[C@@H]2CN(CCc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H22N2O/c1-12-15-11-18(10-14(15)9-17-16(12)19)8-7-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,17,19)/t12-,14-,15-/m1/s1
InChIKeyWNHFYIOAGIESKG-BPLDGKMQSA-N
MW258.36 g/mol
LogP1.54
Rot. Bonds3

About (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

(3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (PubChem CID 133140047) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.

Molecular Properties

Compound Name(3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
PubChem CID133140047
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESC[C@H]1C(=O)NC[C@@H]2CN(CCc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H22N2O/c1-12-15-11-18(10-14(15)9-17-16(12)19)8-7-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,17,19)/t12-,14-,15-/m1/s1
InChIKeyWNHFYIOAGIESKG-BPLDGKMQSA-N
XLogP1.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one with MolForge

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Related Compounds

5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60971520
(3aS,6aR)-2-methyl-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534999
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane
CID 144963091
carbanide;ethane;2-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tungsten;yttrium
CID 159349372
5-benzyl-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 155891245
3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
CID 54116015
N,N-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide
CID 45245585
3-methyl-1-(2-phenylethyl)-3,6-dihydro-2H-pyridine
CID 167582068
(3S)-3-methyl-1-(2-phenylethyl)piperazine
CID 95243884
2,6-dimethyl-4-(2-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine
CID 110658390
7-methyl-3-(2-phenylethyl)-6-pyrrolidin-1-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 24833923
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The IUPAC name of (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (CID 133140047) is (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.
What is the SMILES notation for (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The canonical SMILES for (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is C[C@H]1C(=O)NC[C@@H]2CN(CCc3ccccc3)C[C@@H]21.
What is the InChIKey of (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The InChIKey is WNHFYIOAGIESKG-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-15-11-18(10-14(15)9-17-16(12)19)8-7-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,17,19)/t12-,14-,15-/m1/s1.
What are the key properties of (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
(3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one has a molecular weight of 258.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is sourced from PubChem (CID 133140047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).