[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C27H26N4O4 — CID 42790980

IUPAC[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2occc2n1Cc1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H26N4O4/c32-27(29-15-13-28(14-16-29)12-5-9-21-6-2-1-3-7-21)25-19-26-24(11-17-35-26)30(25)20-22-8-4-10-23(18-22)31(33)34/h1-11,17-19H,12-16,20H2/b9-5+
InChIKeyQOBGZWVVVDCGFT-WEVVVXLNSA-N
MW470.53 g/mol
LogP4.66
Rot. Bonds7

About [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 42790980) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID42790980
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2occc2n1Cc1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H26N4O4/c32-27(29-15-13-28(14-16-29)12-5-9-21-6-2-1-3-7-21)25-19-26-24(11-17-35-26)30(25)20-22-8-4-10-23(18-22)31(33)34/h1-11,17-19H,12-16,20H2/b9-5+
InChIKeyQOBGZWVVVDCGFT-WEVVVXLNSA-N
XLogP4.66
TPSA84.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.66
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'}

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Related Compounds

[2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42666399
[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-piperidin-1-ylmethanone
CID 42790972
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104706
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38103557
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
(1-ethylindol-2-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76867455
3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55626475
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283

Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 42790980) is [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1cc2occc2n1Cc1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is QOBGZWVVVDCGFT-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-27(29-15-13-28(14-16-29)12-5-9-21-6-2-1-3-7-21)25-19-26-24(11-17-35-26)30(25)20-22-8-4-10-23(18-22)31(33)34/h1-11,17-19H,12-16,20H2/b9-5+.
What are the key properties of [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 470.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42790980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).