2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one

C21H26N4O6 — CID 23995159

IUPAC2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one
SMILESCOCC(=O)N1C(C(=O)N2CCNCC2)C2CCC(=O)C2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O6/c1-31-12-17(27)24-19(13-3-2-4-14(11-13)25(29)30)18-15(5-6-16(18)26)20(24)21(28)23-9-7-22-8-10-23/h2-4,11,15,18-20,22H,5-10,12H2,1H3
InChIKeyOVYGKJNPXFUBSJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP0.52
Rot. Bonds5

About 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one

2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one (PubChem CID 23995159) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one.

Molecular Properties

Compound Name2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one
PubChem CID23995159
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one
SMILESCOCC(=O)N1C(C(=O)N2CCNCC2)C2CCC(=O)C2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O6/c1-31-12-17(27)24-19(13-3-2-4-14(11-13)25(29)30)18-15(5-6-16(18)26)20(24)21(28)23-9-7-22-8-10-23/h2-4,11,15,18-20,22H,5-10,12H2,1H3
InChIKeyOVYGKJNPXFUBSJ-UHFFFAOYSA-N
XLogP0.52
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone
CID 23793320
2-(2-methoxyacetyl)-1-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
CID 23741800
2-(2-methoxyacetyl)-1-(4-methylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxamide
CID 23768510
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate
CID 125457386
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one?
The IUPAC name of 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one (CID 23995159) is 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one.
What is the SMILES notation for 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one?
The canonical SMILES for 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one is COCC(=O)N1C(C(=O)N2CCNCC2)C2CCC(=O)C2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one?
The InChIKey is OVYGKJNPXFUBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-31-12-17(27)24-19(13-3-2-4-14(11-13)25(29)30)18-15(5-6-16(18)26)20(24)21(28)23-9-7-22-8-10-23/h2-4,11,15,18-20,22H,5-10,12H2,1H3.
What are the key properties of 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one?
2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one has a molecular weight of 430.46 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyacetyl)-1-(3-nitrophenyl)-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-6-one is sourced from PubChem (CID 23995159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).