furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone

C19H21N3O8 — CID 34470441

IUPACfuran-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H21N3O8/c1-27-14-11-12(15(22(25)26)17(29-3)16(14)28-2)18(23)20-6-8-21(9-7-20)19(24)13-5-4-10-30-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyJQHBOSGZABJHLZ-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.81
Rot. Bonds6

About furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone

furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone (PubChem CID 34470441) has the molecular formula C19H21N3O8 and a molecular weight of 419.39 g/mol. Its IUPAC name is furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
PubChem CID34470441
Molecular FormulaC19H21N3O8
Molecular Weight419.39 g/mol
Exact Mass419.13
IUPAC Namefuran-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H21N3O8/c1-27-14-11-12(15(22(25)26)17(29-3)16(14)28-2)18(23)20-6-8-21(9-7-20)19(24)13-5-4-10-30-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyJQHBOSGZABJHLZ-UHFFFAOYSA-N
XLogP1.81
TPSA124.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 46536275
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 27669894
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24515622
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 42572797
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
CID 55546101
[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 119673070
[4-[6-(2,6-dimethoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3829106
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
N-[3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]acetamide
CID 110801888
[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3768060
N-pyridin-2-yl-1-(3,4,5-trimethoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 55808350

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone (CID 34470441) is furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The InChIKey is JQHBOSGZABJHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8/c1-27-14-11-12(15(22(25)26)17(29-3)16(14)28-2)18(23)20-6-8-21(9-7-20)19(24)13-5-4-10-30-13/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone has a molecular weight of 419.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 34470441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).