(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C15H22N4O3 — CID 120684130

IUPAC(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCC[C@H]2C(=O)NC[C@H]21
InChIInChI=1S/C15H22N4O3/c1-9-14(10(2)18(3)17-9)22-8-13(20)19-6-4-5-11-12(19)7-16-15(11)21/h11-12H,4-8H2,1-3H3,(H,16,21)/t11-,12-/m1/s1
InChIKeyZATJVWSYXQPOSD-VXGBXAGGSA-N
MW306.37 g/mol
LogP0.15
Rot. Bonds3

About (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 120684130) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID120684130
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCC[C@H]2C(=O)NC[C@H]21
InChIInChI=1S/C15H22N4O3/c1-9-14(10(2)18(3)17-9)22-8-13(20)19-6-4-5-11-12(19)7-16-15(11)21/h11-12H,4-8H2,1-3H3,(H,16,21)/t11-,12-/m1/s1
InChIKeyZATJVWSYXQPOSD-VXGBXAGGSA-N
XLogP0.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

(2R,3R)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 122116143
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119633730
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 124697019
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 120810459
1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 124594068
1-[3-(methylamino)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119492345
1-(3-aminopiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119380697
1-[2-(tert-butylamino)acetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195465
1-(3-amino-4-methylpentanoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195388
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 125135182
3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid
CID 124697024
(4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100697363

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 120684130) is (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1nn(C)c(C)c1OCC(=O)N1CCC[C@H]2C(=O)NC[C@H]21.
What is the InChIKey of (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZATJVWSYXQPOSD-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-9-14(10(2)18(3)17-9)22-8-13(20)19-6-4-5-11-12(19)7-16-15(11)21/h11-12H,4-8H2,1-3H3,(H,16,21)/t11-,12-/m1/s1.
What are the key properties of (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 306.37 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 120684130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).