propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C25H36N4O5 — CID 175696876

IUPACpropan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1OC1CCCC(C(=O)OC(C)C)C1
InChIInChI=1S/C25H36N4O5/c1-16(2)33-25(30)18-8-7-9-19(14-18)34-22-12-11-20(26-17(22)3)24-21(29(4)28-27-24)15-32-23-10-5-6-13-31-23/h11-12,16,18-19,23H,5-10,13-15H2,1-4H3
InChIKeyJRHAUIXULLHFLI-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.12
Rot. Bonds8

About propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 175696876) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID175696876
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Namepropan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1OC1CCCC(C(=O)OC(C)C)C1
InChIInChI=1S/C25H36N4O5/c1-16(2)33-25(30)18-8-7-9-19(14-18)34-22-12-11-20(26-17(22)3)24-21(29(4)28-27-24)15-32-23-10-5-6-13-31-23/h11-12,16,18-19,23H,5-10,13-15H2,1-4H3
InChIKeyJRHAUIXULLHFLI-UHFFFAOYSA-N
XLogP4.12
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 175696876) is propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is Cc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1OC1CCCC(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is JRHAUIXULLHFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-16(2)33-25(30)18-8-7-9-19(14-18)34-22-12-11-20(26-17(22)3)24-21(29(4)28-27-24)15-32-23-10-5-6-13-31-23/h11-12,16,18-19,23H,5-10,13-15H2,1-4H3.
What are the key properties of propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 175696876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).