2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate

C25H23N5O4 — CID 164616793

IUPAC2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate
SMILESCN(C)c1ccc(/C=C/c2ncc([N+](=O)[O-])n2CCOC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C25H23N5O4/c1-28(2)20-10-7-18(8-11-20)9-12-22-27-17-23(30(32)33)29(22)15-16-34-25(31)24-21-6-4-3-5-19(21)13-14-26-24/h3-14,17H,15-16H2,1-2H3/b12-9+
InChIKeyNSGQMZRMTSKCDT-FMIVXFBMSA-N
MW457.49 g/mol
LogP4.43
Rot. Bonds8

About 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate

2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate (PubChem CID 164616793) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate
PubChem CID164616793
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate
SMILESCN(C)c1ccc(/C=C/c2ncc([N+](=O)[O-])n2CCOC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C25H23N5O4/c1-28(2)20-10-7-18(8-11-20)9-12-22-27-17-23(30(32)33)29(22)15-16-34-25(31)24-21-6-4-3-5-19(21)13-14-26-24/h3-14,17H,15-16H2,1-2H3/b12-9+
InChIKeyNSGQMZRMTSKCDT-FMIVXFBMSA-N
XLogP4.43
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate?
The IUPAC name of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate (CID 164616793) is 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate.
What is the SMILES notation for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate?
The canonical SMILES for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate is CN(C)c1ccc(/C=C/c2ncc([N+](=O)[O-])n2CCOC(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate?
The InChIKey is NSGQMZRMTSKCDT-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-28(2)20-10-7-18(8-11-20)9-12-22-27-17-23(30(32)33)29(22)15-16-34-25(31)24-21-6-4-3-5-19(21)13-14-26-24/h3-14,17H,15-16H2,1-2H3/b12-9+.
What are the key properties of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate?
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate is sourced from PubChem (CID 164616793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).