3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C23H29N5O5 — CID 155745662

IUPAC3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCN(C(=O)OCc1c(-c2ccc(OCC34CC(C(=O)O)(C3)C4)cn2)nnn1C)C1CCCC1
InChIInChI=1S/C23H29N5O5/c1-27(15-5-3-4-6-15)21(31)32-10-18-19(25-26-28(18)2)17-8-7-16(9-24-17)33-14-22-11-23(12-22,13-22)20(29)30/h7-9,15H,3-6,10-14H2,1-2H3,(H,29,30)
InChIKeyAPAKNFFTTIYZHW-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.02
Rot. Bonds8

About 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 155745662) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID155745662
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCN(C(=O)OCc1c(-c2ccc(OCC34CC(C(=O)O)(C3)C4)cn2)nnn1C)C1CCCC1
InChIInChI=1S/C23H29N5O5/c1-27(15-5-3-4-6-15)21(31)32-10-18-19(25-26-28(18)2)17-8-7-16(9-24-17)33-14-22-11-23(12-22,13-22)20(29)30/h7-9,15H,3-6,10-14H2,1-2H3,(H,29,30)
InChIKeyAPAKNFFTTIYZHW-UHFFFAOYSA-N
XLogP3.02
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Related Compounds

[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 154936020
3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 164831241
trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155009359
trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 149002041
trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146579042
3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146440877
[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl N-methyl-N-(1-propylcyclopropyl)carbamate
CID 135379842
[4-(5-bromo-2-pyridinyl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 154637265
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(1-ethylcyclopropyl)-N-methylcarbamate
CID 154936276
trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 160663493
(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 147187379
trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719129

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 155745662) is 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid is CN(C(=O)OCc1c(-c2ccc(OCC34CC(C(=O)O)(C3)C4)cn2)nnn1C)C1CCCC1.
What is the InChIKey of 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is APAKNFFTTIYZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-27(15-5-3-4-6-15)21(31)32-10-18-19(25-26-28(18)2)17-8-7-16(9-24-17)33-14-22-11-23(12-22,13-22)20(29)30/h7-9,15H,3-6,10-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 155745662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).