1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride

C20H25ClN4O3 — CID 171706883

IUPAC1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3coc(CN)n3)C[C@H]2[C@@H]1c1ccccc1C.Cl
InChIInChI=1S/C20H24N4O3.ClH/c1-12-5-3-4-6-15(12)19-16-10-23(8-14(16)9-24(19)13(2)25)20(26)17-11-27-18(7-21)22-17;/h3-6,11,14,16,19H,7-10,21H2,1-2H3;1H/t14-,16-,19+;/m1./s1
InChIKeyDYSBOIWNQKPSKW-HGNLVATASA-N
MW404.90 g/mol
LogP2.16
Rot. Bonds3

About 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride

1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride (PubChem CID 171706883) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
PubChem CID171706883
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3coc(CN)n3)C[C@H]2[C@@H]1c1ccccc1C.Cl
InChIInChI=1S/C20H24N4O3.ClH/c1-12-5-3-4-6-15(12)19-16-10-23(8-14(16)9-24(19)13(2)25)20(26)17-11-27-18(7-21)22-17;/h3-6,11,14,16,19H,7-10,21H2,1-2H3;1H/t14-,16-,19+;/m1./s1
InChIKeyDYSBOIWNQKPSKW-HGNLVATASA-N
XLogP2.16
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride (CID 171706883) is 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride is CC(=O)N1C[C@H]2CN(C(=O)c3coc(CN)n3)C[C@H]2[C@@H]1c1ccccc1C.Cl.
What is the InChIKey of 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride?
The InChIKey is DYSBOIWNQKPSKW-HGNLVATASA-N. The full InChI is InChI=1S/C20H24N4O3.ClH/c1-12-5-3-4-6-15(12)19-16-10-23(8-14(16)9-24(19)13(2)25)20(26)17-11-27-18(7-21)22-17;/h3-6,11,14,16,19H,7-10,21H2,1-2H3;1H/t14-,16-,19+;/m1./s1.
What are the key properties of 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride?
1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride has a molecular weight of 404.90 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride is sourced from PubChem (CID 171706883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).