[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

C23H26N8O4 — CID 71449674

IUPAC[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(N3CCN(C(=O)n4nnc5ccccc54)CC3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N8O4/c1-26-8-10-28(11-9-26)22(32)18-16-17(6-7-20(18)31(34)35)27-12-14-29(15-13-27)23(33)30-21-5-3-2-4-19(21)24-25-30/h2-7,16H,8-15H2,1H3
InChIKeyJJDHTCVOKYLIEN-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.52
Rot. Bonds3

About [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71449674) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71449674
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(N3CCN(C(=O)n4nnc5ccccc54)CC3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N8O4/c1-26-8-10-28(11-9-26)22(32)18-16-17(6-7-20(18)31(34)35)27-12-14-29(15-13-27)23(33)30-21-5-3-2-4-19(21)24-25-30/h2-7,16H,8-15H2,1H3
InChIKeyJJDHTCVOKYLIEN-UHFFFAOYSA-N
XLogP1.52
TPSA120.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 71449674) is [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(N3CCN(C(=O)n4nnc5ccccc54)CC3)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JJDHTCVOKYLIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-26-8-10-28(11-9-26)22(32)18-16-17(6-7-20(18)31(34)35)27-12-14-29(15-13-27)23(33)30-21-5-3-2-4-19(21)24-25-30/h2-7,16H,8-15H2,1H3.
What are the key properties of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 478.51 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71449674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).