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

C17H26N4O2 — CID 136586378

IUPAC(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(C)n(CCCC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)n1
InChIInChI=1S/C17H26N4O2/c1-12-10-13(2)21(18-12)9-5-7-16(22)20-8-4-6-14-15(20)11-19(3)17(14)23/h10,14-15H,4-9,11H2,1-3H3/t14-,15-/m1/s1
InChIKeyAHPGVUPXGPODRJ-HUUCEWRRSA-N
MW318.42 g/mol
LogP1.36
Rot. Bonds4

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

(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 136586378) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID136586378
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(C)n(CCCC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)n1
InChIInChI=1S/C17H26N4O2/c1-12-10-13(2)21(18-12)9-5-7-16(22)20-8-4-6-14-15(20)11-19(3)17(14)23/h10,14-15H,4-9,11H2,1-3H3/t14-,15-/m1/s1
InChIKeyAHPGVUPXGPODRJ-HUUCEWRRSA-N
XLogP1.36
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 110124474
3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262558
4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
CID 124955437
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one
CID 124940123
(4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 120954932
1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069848
1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102166636
1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102602842
4-(3,5-dimethylpyrazol-1-yl)-1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 110224842
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 155999197
(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 95812095

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 136586378) is (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is Cc1cc(C)n(CCCC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)n1.
What is the InChIKey of (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AHPGVUPXGPODRJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12-10-13(2)21(18-12)9-5-7-16(22)20-8-4-6-14-15(20)11-19(3)17(14)23/h10,14-15H,4-9,11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 318.42 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 136586378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).