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

C15H25N3O2 — CID 138384072

IUPAC(3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(=O)N1CCC(N2C[C@H]3CCN(C)C(=O)[C@H]3C2)CC1
InChIInChI=1S/C15H25N3O2/c1-11(19)17-7-4-13(5-8-17)18-9-12-3-6-16(2)15(20)14(12)10-18/h12-14H,3-10H2,1-2H3/t12-,14+/m1/s1
InChIKeySPRYBSMVFYNBRS-OCCSQVGLSA-N
MW279.38 g/mol
LogP0.41
Rot. Bonds1

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

(3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138384072) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138384072
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(=O)N1CCC(N2C[C@H]3CCN(C)C(=O)[C@H]3C2)CC1
InChIInChI=1S/C15H25N3O2/c1-11(19)17-7-4-13(5-8-17)18-9-12-3-6-16(2)15(20)14(12)10-18/h12-14H,3-10H2,1-2H3/t12-,14+/m1/s1
InChIKeySPRYBSMVFYNBRS-OCCSQVGLSA-N
XLogP0.41
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]piperidin-1-yl]ethanone
CID 90163867
(3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138382847
(3aR,7aS)-5-methyl-2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138379735
1-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 156836562
1-[4-[(3S)-3-aminopyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 129406555
5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one
CID 56859443
5-methyl-2-(3-pyrimidin-5-ylpropanoyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131682883
1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168708103
(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 171146682
1-[4-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 146290512
(8aR)-7-(1-acetylpiperidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 77059094
N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
CID 110133174

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138384072) is (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CC(=O)N1CCC(N2C[C@H]3CCN(C)C(=O)[C@H]3C2)CC1.
What is the InChIKey of (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is SPRYBSMVFYNBRS-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(19)17-7-4-13(5-8-17)18-9-12-3-6-16(2)15(20)14(12)10-18/h12-14H,3-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 279.38 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138384072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).