[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone

C22H23N7O5 — CID 71451484

IUPAC[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C22H23N7O5/c30-21(26-11-13-34-14-12-26)17-15-16(5-6-19(17)29(32)33)25-7-9-27(10-8-25)22(31)28-20-4-2-1-3-18(20)23-24-28/h1-6,15H,7-14H2
InChIKeyLERBTXWSECSEJP-UHFFFAOYSA-N
MW465.47 g/mol
LogP1.60
Rot. Bonds3

About [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone

[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 71451484) has the molecular formula C22H23N7O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID71451484
Molecular FormulaC22H23N7O5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C22H23N7O5/c30-21(26-11-13-34-14-12-26)17-15-16(5-6-19(17)29(32)33)25-7-9-27(10-8-25)22(31)28-20-4-2-1-3-18(20)23-24-28/h1-6,15H,7-14H2
InChIKeyLERBTXWSECSEJP-UHFFFAOYSA-N
XLogP1.60
TPSA126.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 51.60
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]-morpholin-4-ylmethanone?
The IUPAC name of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone (CID 71451484) is [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone is O=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is LERBTXWSECSEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O5/c30-21(26-11-13-34-14-12-26)17-15-16(5-6-19(17)29(32)33)25-7-9-27(10-8-25)22(31)28-20-4-2-1-3-18(20)23-24-28/h1-6,15H,7-14H2.
What are the key properties of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone?
[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 465.47 g/mol, XLogP of 1.60, 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 71451484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).