(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid

C26H35N5O5 — CID 155424742

IUPAC(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1C[C@@H]2CC[C@@H]2[C@@H](C(=O)O)C1
InChIInChI=1S/C26H35N5O5/c1-15-23(36-18-11-17-7-8-19(17)20(12-18)25(32)33)10-9-21(27-15)24-22(31(3)29-28-24)14-35-26(34)30(2)13-16-5-4-6-16/h9-10,16-20H,4-8,11-14H2,1-3H3,(H,32,33)/t17-,18+,19-,20-/m0/s1
InChIKeyMDFBZAAEBKJFQQ-YRPNKDGESA-N
MW497.60 g/mol
LogP3.82
Rot. Bonds8

About (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid

(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 155424742) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID155424742
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1C[C@@H]2CC[C@@H]2[C@@H](C(=O)O)C1
InChIInChI=1S/C26H35N5O5/c1-15-23(36-18-11-17-7-8-19(17)20(12-18)25(32)33)10-9-21(27-15)24-22(31(3)29-28-24)14-35-26(34)30(2)13-16-5-4-6-16/h9-10,16-20H,4-8,11-14H2,1-3H3,(H,32,33)/t17-,18+,19-,20-/m0/s1
InChIKeyMDFBZAAEBKJFQQ-YRPNKDGESA-N
XLogP3.82
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid with MolForge

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Related Compounds

(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid
CID 164831229
(1S,2R,5R,6R)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 155415008
propan-2-yl 2-[(1S,3S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopentyl]acetate
CID 156900170
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
cis-(1S,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;cis-(1R,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1R,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163955599
3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 164831241
(1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid
CID 155424683
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluorobutyl)-N-methylcarbamate
CID 154935891
trans-(1S,3S)-3-[[6-[5-[[but-1-en-2-yl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146426439
CID 158872840
CID 158872840
(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 147187379
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
CID 154936017

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid (CID 155424742) is (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid is Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1C[C@@H]2CC[C@@H]2[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is MDFBZAAEBKJFQQ-YRPNKDGESA-N. The full InChI is InChI=1S/C26H35N5O5/c1-15-23(36-18-11-17-7-8-19(17)20(12-18)25(32)33)10-9-21(27-15)24-22(31(3)29-28-24)14-35-26(34)30(2)13-16-5-4-6-16/h9-10,16-20H,4-8,11-14H2,1-3H3,(H,32,33)/t17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid?
(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 155424742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).