1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride

C19H25ClN4O3 — CID 120658030

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
SMILESCOc1ccc(-c2noc(CCCC(=O)N3C[C@H]4CNC[C@H]4C3)n2)cc1.Cl
InChIInChI=1S/C19H24N4O3.ClH/c1-25-16-7-5-13(6-8-16)19-21-17(26-22-19)3-2-4-18(24)23-11-14-9-20-10-15(14)12-23;/h5-8,14-15,20H,2-4,9-12H2,1H3;1H/t14-,15+;
InChIKeyPIUGYYTVUZCLFB-KBGJBQQCSA-N
MW392.89 g/mol
LogP2.17
Rot. Bonds6

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride (PubChem CID 120658030) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
PubChem CID120658030
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
SMILESCOc1ccc(-c2noc(CCCC(=O)N3C[C@H]4CNC[C@H]4C3)n2)cc1.Cl
InChIInChI=1S/C19H24N4O3.ClH/c1-25-16-7-5-13(6-8-16)19-21-17(26-22-19)3-2-4-18(24)23-11-14-9-20-10-15(14)12-23;/h5-8,14-15,20H,2-4,9-12H2,1H3;1H/t14-,15+;
InChIKeyPIUGYYTVUZCLFB-KBGJBQQCSA-N
XLogP2.17
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119539652
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119580091
2-[4-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55668102
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
N-cyclopentyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2984448
(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952427
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 120945158
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545179
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-yl-N-propylbutanamide
CID 119824065
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
CID 119623857

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride (CID 120658030) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride is COc1ccc(-c2noc(CCCC(=O)N3C[C@H]4CNC[C@H]4C3)n2)cc1.Cl.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride?
The InChIKey is PIUGYYTVUZCLFB-KBGJBQQCSA-N. The full InChI is InChI=1S/C19H24N4O3.ClH/c1-25-16-7-5-13(6-8-16)19-21-17(26-22-19)3-2-4-18(24)23-11-14-9-20-10-15(14)12-23;/h5-8,14-15,20H,2-4,9-12H2,1H3;1H/t14-,15+;.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120658030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).