1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride

C19H26ClN5O4 — CID 120655860

IUPAC1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C19H25N5O4.ClH/c1-13(25)21-4-6-22(7-5-21)17-3-2-14(8-18(17)24(27)28)19(26)23-11-15-9-20-10-16(15)12-23;/h2-3,8,15-16,20H,4-7,9-12H2,1H3;1H/t15-,16+;
InChIKeyFRSZTQOUKGAENW-FAESNJTISA-N
MW423.90 g/mol
LogP0.98
Rot. Bonds3

About 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride

1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120655860) has the molecular formula C19H26ClN5O4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID120655860
Molecular FormulaC19H26ClN5O4
Molecular Weight423.90 g/mol
Exact Mass423.17
IUPAC Name1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C19H25N5O4.ClH/c1-13(25)21-4-6-22(7-5-21)17-3-2-14(8-18(17)24(27)28)19(26)23-11-15-9-20-10-16(15)12-23;/h2-3,8,15-16,20H,4-7,9-12H2,1H3;1H/t15-,16+;
InChIKeyFRSZTQOUKGAENW-FAESNJTISA-N
XLogP0.98
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-tert-butyl-3-nitrophenyl)methanone;hydrochloride
CID 120659274
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 46700231
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride (CID 120655860) is 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride is CC(=O)N1CCN(c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is FRSZTQOUKGAENW-FAESNJTISA-N. The full InChI is InChI=1S/C19H25N5O4.ClH/c1-13(25)21-4-6-22(7-5-21)17-3-2-14(8-18(17)24(27)28)19(26)23-11-15-9-20-10-16(15)12-23;/h2-3,8,15-16,20H,4-7,9-12H2,1H3;1H/t15-,16+;.
What are the key properties of 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride?
1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 423.90 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120655860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).