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

C23H25N7O4 — CID 71460498

IUPAC[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C23H25N7O4/c31-22(27-10-4-1-5-11-27)18-16-17(8-9-20(18)30(33)34)26-12-14-28(15-13-26)23(32)29-21-7-3-2-6-19(21)24-25-29/h2-3,6-9,16H,1,4-5,10-15H2
InChIKeyPEDIXARKURREQU-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.76
Rot. Bonds3

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

[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 71460498) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID71460498
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C23H25N7O4/c31-22(27-10-4-1-5-11-27)18-16-17(8-9-20(18)30(33)34)26-12-14-28(15-13-26)23(32)29-21-7-3-2-6-19(21)24-25-29/h2-3,6-9,16H,1,4-5,10-15H2
InChIKeyPEDIXARKURREQU-UHFFFAOYSA-N
XLogP2.76
TPSA117.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-piperidin-1-ylmethanone?
The IUPAC name of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone (CID 71460498) is [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone is O=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is PEDIXARKURREQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c31-22(27-10-4-1-5-11-27)18-16-17(8-9-20(18)30(33)34)26-12-14-28(15-13-26)23(32)29-21-7-3-2-6-19(21)24-25-29/h2-3,6-9,16H,1,4-5,10-15H2.
What are the key properties of [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone?
[5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 463.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 71460498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).