(2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide

C26H18N4O5 — CID 87599291

IUPAC(2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12
InChIInChI=1S/C26H18N4O5/c31-26(28-25-11-3-7-20-17-27-14-13-24(20)25)12-4-10-23(18-5-1-8-21(15-18)29(32)33)19-6-2-9-22(16-19)30(34)35/h1-17H,(H,28,31)/b12-4+
InChIKeyFAWGSPVBLIZLJO-UUILKARUSA-N
MW466.45 g/mol
LogP5.68
Rot. Bonds7

About (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide

(2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide (PubChem CID 87599291) has the molecular formula C26H18N4O5 and a molecular weight of 466.45 g/mol. Its IUPAC name is (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide
PubChem CID87599291
Molecular FormulaC26H18N4O5
Molecular Weight466.45 g/mol
Exact Mass466.13
IUPAC Name(2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12
InChIInChI=1S/C26H18N4O5/c31-26(28-25-11-3-7-20-17-27-14-13-24(20)25)12-4-10-23(18-5-1-8-21(15-18)29(32)33)19-6-2-9-22(16-19)30(34)35/h1-17H,(H,28,31)/b12-4+
InChIKeyFAWGSPVBLIZLJO-UUILKARUSA-N
XLogP5.68
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-isoquinolin-5-yl-5,5-diphenylpenta-2,4-dienamide
CID 76533383
5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide
CID 91311613
N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide
CID 90900061
(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87600173
(2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 86633267
N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76533584
N-[(2-hydroxy-5-nitrophenyl)methyl]-N'-isoquinolin-5-yloxamide
CID 51116845
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide
CID 8763192
N'-naphthalen-1-yl-N-(3-nitrophenyl)oxamide
CID 108513330
(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone
CID 138105925
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809

Frequently Asked Questions

What is the IUPAC name of (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide?
The IUPAC name of (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide (CID 87599291) is (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide is O=C(/C=C/C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12.
What is the InChIKey of (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide?
The InChIKey is FAWGSPVBLIZLJO-UUILKARUSA-N. The full InChI is InChI=1S/C26H18N4O5/c31-26(28-25-11-3-7-20-17-27-14-13-24(20)25)12-4-10-23(18-5-1-8-21(15-18)29(32)33)19-6-2-9-22(16-19)30(34)35/h1-17H,(H,28,31)/b12-4+.
What are the key properties of (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide?
(2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide has a molecular weight of 466.45 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide is sourced from PubChem (CID 87599291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).