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

C15H20N2O — CID 170698594

IUPAC(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)C[C@H]2CN(Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C15H20N2O/c1-16-14-7-8-17(11-13(14)9-15(16)18)10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m0/s1
InChIKeyMLBNHMCKLJNHAA-UONOGXRCSA-N
MW244.34 g/mol
LogP1.74
Rot. Bonds2

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

(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (PubChem CID 170698594) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
PubChem CID170698594
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)C[C@H]2CN(Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C15H20N2O/c1-16-14-7-8-17(11-13(14)9-15(16)18)10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m0/s1
InChIKeyMLBNHMCKLJNHAA-UONOGXRCSA-N
XLogP1.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,7aS)-5-benzyl-1-[(2S)-2-phenylmethoxypropanoyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 52936968
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
(3aR,7aR)-1-benzyl-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460695
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
4-benzyl-2-fluoro-1-methylpiperazine
CID 57015746
N-(1-benzylpyrrolidin-3-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 75460856
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742684
1-(1-benzylpyrrolidine-3-carbonyl)-2-tert-butyl-3-methylimidazolidin-4-one
CID 171988841
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254
5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 134077355
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (CID 170698594) is (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is CN1C(=O)C[C@H]2CN(Cc3ccccc3)CC[C@H]21.
What is the InChIKey of (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The InChIKey is MLBNHMCKLJNHAA-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20N2O/c1-16-14-7-8-17(11-13(14)9-15(16)18)10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one has a molecular weight of 244.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 170698594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).