2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate

C27H20N4O4 — CID 164614162

IUPAC2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate
SMILESO=C(OCCn1c([N+](=O)[O-])cnc1/C=C/c1ccc2ccccc2c1)c1nccc2ccccc12
InChIInChI=1S/C27H20N4O4/c32-27(26-23-8-4-3-6-21(23)13-14-28-26)35-16-15-30-24(29-18-25(30)31(33)34)12-10-19-9-11-20-5-1-2-7-22(20)17-19/h1-14,17-18H,15-16H2/b12-10+
InChIKeyJQXXDQRITGHFBH-ZRDIBKRKSA-N
MW464.48 g/mol
LogP5.52
Rot. Bonds7

About 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate

2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate (PubChem CID 164614162) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate.

Molecular Properties

Compound Name2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate
PubChem CID164614162
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC Name2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate
SMILESO=C(OCCn1c([N+](=O)[O-])cnc1/C=C/c1ccc2ccccc2c1)c1nccc2ccccc12
InChIInChI=1S/C27H20N4O4/c32-27(26-23-8-4-3-6-21(23)13-14-28-26)35-16-15-30-24(29-18-25(30)31(33)34)12-10-19-9-11-20-5-1-2-7-22(20)17-19/h1-14,17-18H,15-16H2/b12-10+
InChIKeyJQXXDQRITGHFBH-ZRDIBKRKSA-N
XLogP5.52
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate?
The IUPAC name of 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate (CID 164614162) is 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate.
What is the SMILES notation for 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate?
The canonical SMILES for 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate is O=C(OCCn1c([N+](=O)[O-])cnc1/C=C/c1ccc2ccccc2c1)c1nccc2ccccc12.
What is the InChIKey of 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate?
The InChIKey is JQXXDQRITGHFBH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H20N4O4/c32-27(26-23-8-4-3-6-21(23)13-14-28-26)35-16-15-30-24(29-18-25(30)31(33)34)12-10-19-9-11-20-5-1-2-7-22(20)17-19/h1-14,17-18H,15-16H2/b12-10+.
What are the key properties of 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate?
2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate has a molecular weight of 464.48 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate is sourced from PubChem (CID 164614162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).