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

C28H28N4O4 — CID 42666399

IUPAC[2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1cc2c(cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n2Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C28H28N4O4/c1-21-17-25-27(36-21)19-26(31(25)20-23-9-5-11-24(18-23)32(34)35)28(33)30-15-13-29(14-16-30)12-6-10-22-7-3-2-4-8-22/h2-11,17-19H,12-16,20H2,1H3/b10-6+
InChIKeyMRXQVAQSPVNSTP-UXBLZVDNSA-N
MW484.56 g/mol
LogP4.97
Rot. Bonds7

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

[2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 42666399) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is [2-methyl-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[2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID42666399
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name[2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1cc2c(cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n2Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C28H28N4O4/c1-21-17-25-27(36-21)19-26(31(25)20-23-9-5-11-24(18-23)32(34)35)28(33)30-15-13-29(14-16-30)12-6-10-22-7-3-2-4-8-22/h2-11,17-19H,12-16,20H2,1H3/b10-6+
InChIKeyMRXQVAQSPVNSTP-UXBLZVDNSA-N
XLogP4.97
TPSA84.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.97
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

[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42790980
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone
CID 42791548
2-methyl-N-(3-methylbutyl)-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide
CID 7495335
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-piperidin-1-ylmethanone
CID 42790972
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(2-methyl-1,3-oxazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110702218
[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38103557
(1-ethylindol-2-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76867455

Frequently Asked Questions

What is the IUPAC name of [2-methyl-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 [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) is [2-methyl-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 [2-methyl-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 [2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is Cc1cc2c(cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n2Cc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of [2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is MRXQVAQSPVNSTP-UXBLZVDNSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-21-17-25-27(36-21)19-26(31(25)20-23-9-5-11-24(18-23)32(34)35)28(33)30-15-13-29(14-16-30)12-6-10-22-7-3-2-4-8-22/h2-11,17-19H,12-16,20H2,1H3/b10-6+.
What are the key properties of [2-methyl-4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[2-methyl-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 484.56 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-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 42666399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).