[3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C24H29N7O2 — CID 71458674

IUPAC[3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c2)CC1
InChIInChI=1S/C24H29N7O2/c1-27-9-13-29(14-10-27)23(32)20-6-4-5-19(17-20)18-28-11-15-30(16-12-28)24(33)31-22-8-3-2-7-21(22)25-26-31/h2-8,17H,9-16,18H2,1H3
InChIKeyTZFCIGJOLOZNDQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.60
Rot. Bonds3

About [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71458674) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71458674
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name[3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c2)CC1
InChIInChI=1S/C24H29N7O2/c1-27-9-13-29(14-10-27)23(32)20-6-4-5-19(17-20)18-28-11-15-30(16-12-28)24(33)31-22-8-3-2-7-21(22)25-26-31/h2-8,17H,9-16,18H2,1H3
InChIKeyTZFCIGJOLOZNDQ-UHFFFAOYSA-N
XLogP1.60
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 71458674) is [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c2)CC1.
What is the InChIKey of [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is TZFCIGJOLOZNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-27-9-13-29(14-10-27)23(32)20-6-4-5-19(17-20)18-28-11-15-30(16-12-28)24(33)31-22-8-3-2-7-21(22)25-26-31/h2-8,17H,9-16,18H2,1H3.
What are the key properties of [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 447.54 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71458674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).