[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone

C20H28N6O4 — CID 47045156

IUPAC[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C20H28N6O4/c27-19(16-4-3-9-25(15-16)20(28)24-7-1-2-8-24)23-12-10-22(11-13-23)17-5-6-18(21-14-17)26(29)30/h5-6,14,16H,1-4,7-13,15H2
InChIKeyCXSLTDJMBVNDJG-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.57
Rot. Bonds3

About [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone

[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone (PubChem CID 47045156) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
PubChem CID47045156
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C20H28N6O4/c27-19(16-4-3-9-25(15-16)20(28)24-7-1-2-8-24)23-12-10-22(11-13-23)17-5-6-18(21-14-17)26(29)30/h5-6,14,16H,1-4,7-13,15H2
InChIKeyCXSLTDJMBVNDJG-UHFFFAOYSA-N
XLogP1.57
TPSA103.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.57
H-Bond Donors ≤ 50
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'}

Analyze [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 60631861
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione
CID 154846936
[1-(6-nitro-3-pyridinyl)piperidin-4-yl] carbamate
CID 139390117
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
1-(6-nitro-3-pyridinyl)azetidine-3-carbaldehyde
CID 162681713
2,2-dimethyl-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 47985802
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55794212
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone
CID 29105052

Frequently Asked Questions

What is the IUPAC name of [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone (CID 47045156) is [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone is O=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone?
The InChIKey is CXSLTDJMBVNDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4/c27-19(16-4-3-9-25(15-16)20(28)24-7-1-2-8-24)23-12-10-22(11-13-23)17-5-6-18(21-14-17)26(29)30/h5-6,14,16H,1-4,7-13,15H2.
What are the key properties of [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone?
[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone has a molecular weight of 416.48 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 47045156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).