1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine

C28H36N6O2 — CID 170763044

IUPAC1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine
SMILESCc1cc(N2CCN(C3(c4ccccn4)CC3)CC2)ccc1-c1cn(CC2OCC(C)(C)CO2)nn1
InChIInChI=1S/C28H36N6O2/c1-21-16-22(32-12-14-33(15-13-32)28(9-10-28)25-6-4-5-11-29-25)7-8-23(21)24-17-34(31-30-24)18-26-35-19-27(2,3)20-36-26/h4-8,11,16-17,26H,9-10,12-15,18-20H2,1-3H3
InChIKeyWULCUWQIDFFLRD-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.86
Rot. Bonds6

About 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine

1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine (PubChem CID 170763044) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine.

Molecular Properties

Compound Name1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine
PubChem CID170763044
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine
SMILESCc1cc(N2CCN(C3(c4ccccn4)CC3)CC2)ccc1-c1cn(CC2OCC(C)(C)CO2)nn1
InChIInChI=1S/C28H36N6O2/c1-21-16-22(32-12-14-33(15-13-32)28(9-10-28)25-6-4-5-11-29-25)7-8-23(21)24-17-34(31-30-24)18-26-35-19-27(2,3)20-36-26/h4-8,11,16-17,26H,9-10,12-15,18-20H2,1-3H3
InChIKeyWULCUWQIDFFLRD-UHFFFAOYSA-N
XLogP3.86
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine
CID 164857218
N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]-N-methylpyridin-2-amine
CID 170762932
1-(cyclopropylmethyl)-4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]triazole
CID 170762993
5-cyclopropyl-2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylpyridine
CID 164858461
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
CID 164857153
1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol
CID 170762906
2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine
CID 170763187
[1-[6-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-5-propan-2-yloxy-3-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 164857879
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine
CID 170763097
4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
CID 170762875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine?
The IUPAC name of 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine (CID 170763044) is 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine.
What is the SMILES notation for 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine?
The canonical SMILES for 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine is Cc1cc(N2CCN(C3(c4ccccn4)CC3)CC2)ccc1-c1cn(CC2OCC(C)(C)CO2)nn1.
What is the InChIKey of 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine?
The InChIKey is WULCUWQIDFFLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-21-16-22(32-12-14-33(15-13-32)28(9-10-28)25-6-4-5-11-29-25)7-8-23(21)24-17-34(31-30-24)18-26-35-19-27(2,3)20-36-26/h4-8,11,16-17,26H,9-10,12-15,18-20H2,1-3H3.
What are the key properties of 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine?
1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine has a molecular weight of 488.64 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine is sourced from PubChem (CID 170763044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).