ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate

C26H35N5O5 — CID 155745512

IUPACethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CCC(Oc3ccc(-c4nnn(C)c4COC(=O)N(C)CC4CCC4)nc3C)C21
InChIInChI=1S/C26H35N5O5/c1-5-34-25(32)23-17-9-11-21(22(17)23)36-20-12-10-18(27-15(20)2)24-19(31(4)29-28-24)14-35-26(33)30(3)13-16-7-6-8-16/h10,12,16-17,21-23H,5-9,11,13-14H2,1-4H3
InChIKeyAPHSTUNWROYNGR-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.52
Rot. Bonds9

About ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate

ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 155745512) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
PubChem CID155745512
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Nameethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CCC(Oc3ccc(-c4nnn(C)c4COC(=O)N(C)CC4CCC4)nc3C)C21
InChIInChI=1S/C26H35N5O5/c1-5-34-25(32)23-17-9-11-21(22(17)23)36-20-12-10-18(27-15(20)2)24-19(31(4)29-28-24)14-35-26(33)30(3)13-16-7-6-8-16/h10,12,16-17,21-23H,5-9,11,13-14H2,1-4H3
InChIKeyAPHSTUNWROYNGR-UHFFFAOYSA-N
XLogP3.52
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate (CID 155745512) is ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CCC(Oc3ccc(-c4nnn(C)c4COC(=O)N(C)CC4CCC4)nc3C)C21.
What is the InChIKey of ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is APHSTUNWROYNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-5-34-25(32)23-17-9-11-21(22(17)23)36-20-12-10-18(27-15(20)2)24-19(31(4)29-28-24)14-35-26(33)30(3)13-16-7-6-8-16/h10,12,16-17,21-23H,5-9,11,13-14H2,1-4H3.
What are the key properties of ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 155745512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).