2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione

C24H21N5O6 — CID 3499182

IUPAC2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione
SMILESO=C(C=Cc1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H21N5O6/c30-20(7-5-17-6-8-21(35-17)29(33)34)26-12-9-16(10-13-26)22-25-11-14-27(22)15-28-23(31)18-3-1-2-4-19(18)24(28)32/h1-8,11,14,16H,9-10,12-13,15H2
InChIKeyICEAZYUCBJMTOK-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.06
Rot. Bonds6

About 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione

2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione (PubChem CID 3499182) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione
PubChem CID3499182
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione
SMILESO=C(C=Cc1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H21N5O6/c30-20(7-5-17-6-8-21(35-17)29(33)34)26-12-9-16(10-13-26)22-25-11-14-27(22)15-28-23(31)18-3-1-2-4-19(18)24(28)32/h1-8,11,14,16H,9-10,12-13,15H2
InChIKeyICEAZYUCBJMTOK-UHFFFAOYSA-N
XLogP3.06
TPSA131.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3812562
(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 6116328
2-[[2-[1-(3,6-dichloropyridine-2-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione
CID 3381675
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 10905118
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 6177910
N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 6298335
3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 5174018
2-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazol-1-yl]methyl]pyridine
CID 21495950
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione (CID 3499182) is 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione is O=C(C=Cc1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is ICEAZYUCBJMTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6/c30-20(7-5-17-6-8-21(35-17)29(33)34)26-12-9-16(10-13-26)22-25-11-14-27(22)15-28-23(31)18-3-1-2-4-19(18)24(28)32/h1-8,11,14,16H,9-10,12-13,15H2.
What are the key properties of 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione?
2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 475.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 3499182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).