1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine

C28H27N5O2 — CID 2915930

IUPAC1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine
SMILESCc1nc([N+](=O)[O-])c(N2CCN(C3c4ccccc4-c4ccccc43)CC2)n1Cc1ccccc1
InChIInChI=1S/C28H27N5O2/c1-20-29-27(33(34)35)28(32(20)19-21-9-3-2-4-10-21)31-17-15-30(16-18-31)26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,26H,15-19H2,1H3
InChIKeyXAQDVQICSAJPQV-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.04
Rot. Bonds5

About 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine

1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine (PubChem CID 2915930) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine.

Molecular Properties

Compound Name1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine
PubChem CID2915930
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine
SMILESCc1nc([N+](=O)[O-])c(N2CCN(C3c4ccccc4-c4ccccc43)CC2)n1Cc1ccccc1
InChIInChI=1S/C28H27N5O2/c1-20-29-27(33(34)35)28(32(20)19-21-9-3-2-4-10-21)31-17-15-30(16-18-31)26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,26H,15-19H2,1H3
InChIKeyXAQDVQICSAJPQV-UHFFFAOYSA-N
XLogP5.04
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.04
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'}

Analyze 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine 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 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine?
The IUPAC name of 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine (CID 2915930) is 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine.
What is the SMILES notation for 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine?
The canonical SMILES for 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine is Cc1nc([N+](=O)[O-])c(N2CCN(C3c4ccccc4-c4ccccc43)CC2)n1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine?
The InChIKey is XAQDVQICSAJPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-20-29-27(33(34)35)28(32(20)19-21-9-3-2-4-10-21)31-17-15-30(16-18-31)26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,26H,15-19H2,1H3.
What are the key properties of 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine?
1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine has a molecular weight of 465.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)-4-(9H-fluoren-9-yl)piperazine is sourced from PubChem (CID 2915930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).