ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate

C23H30N4O5 — CID 164831227

IUPACethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2[C@H](Oc3ccc(-c4nnn(C)c4COC4CCCCO4)nc3)CC[C@@H]12
InChIInChI=1S/C23H30N4O5/c1-3-29-23(28)21-15-8-10-18(20(15)21)32-14-7-9-16(24-12-14)22-17(27(2)26-25-22)13-31-19-6-4-5-11-30-19/h7,9,12,15,18-21H,3-6,8,10-11,13H2,1-2H3/t15-,18-,19?,20-,21?/m1/s1
InChIKeyVEQMJNYNINEPMJ-NGJFYZQRSA-N
MW442.52 g/mol
LogP2.89
Rot. Bonds8

About ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 164831227) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
PubChem CID164831227
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Nameethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2[C@H](Oc3ccc(-c4nnn(C)c4COC4CCCCO4)nc3)CC[C@@H]12
InChIInChI=1S/C23H30N4O5/c1-3-29-23(28)21-15-8-10-18(20(15)21)32-14-7-9-16(24-12-14)22-17(27(2)26-25-22)13-31-19-6-4-5-11-30-19/h7,9,12,15,18-21H,3-6,8,10-11,13H2,1-2H3/t15-,18-,19?,20-,21?/m1/s1
InChIKeyVEQMJNYNINEPMJ-NGJFYZQRSA-N
XLogP2.89
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
CID 155745524
methyl 2-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 175234506
2-cyclohexyloxy-3-methyl-5-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]pyrazine
CID 154936316
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
3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155123427
4-cyclopropyl-2-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]pyrimidin-5-ol
CID 168931729
propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 175696876
[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 154936020
methyl 2-[4-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 166105493
2-(furan-3-yl)-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]pyridine
CID 175906941
methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
CID 166105611
3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 164831241

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate (CID 164831227) is ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2[C@H](Oc3ccc(-c4nnn(C)c4COC4CCCCO4)nc3)CC[C@@H]12.
What is the InChIKey of ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is VEQMJNYNINEPMJ-NGJFYZQRSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-3-29-23(28)21-15-8-10-18(20(15)21)32-14-7-9-16(24-12-14)22-17(27(2)26-25-22)13-31-19-6-4-5-11-30-19/h7,9,12,15,18-21H,3-6,8,10-11,13H2,1-2H3/t15-,18-,19?,20-,21?/m1/s1.
What are the key properties of ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 164831227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).