trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C26H36N4O6 — CID 155009565

IUPACtrans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCOc1nn(C)c(COC(=O)N(C)C2CCCC2)c1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(C)n1
InChIInChI=1S/C26H36N4O6/c1-16-22(36-19-11-7-8-17(14-19)25(31)32)13-12-20(27-16)23-21(30(3)28-24(23)34-4)15-35-26(33)29(2)18-9-5-6-10-18/h12-13,17-19H,5-11,14-15H2,1-4H3,(H,31,32)/t17-,19-/m0/s1
InChIKeyGEHWBIJICRRJJE-HKUYNNGSSA-N
MW500.60 g/mol
LogP4.33
Rot. Bonds8

About trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155009565) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155009565
Molecular FormulaC26H36N4O6
Molecular Weight500.60 g/mol
Exact Mass500.26
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCOc1nn(C)c(COC(=O)N(C)C2CCCC2)c1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(C)n1
InChIInChI=1S/C26H36N4O6/c1-16-22(36-19-11-7-8-17(14-19)25(31)32)13-12-20(27-16)23-21(30(3)28-24(23)34-4)15-35-26(33)29(2)18-9-5-6-10-18/h12-13,17-19H,5-11,14-15H2,1-4H3,(H,31,32)/t17-,19-/m0/s1
InChIKeyGEHWBIJICRRJJE-HKUYNNGSSA-N
XLogP4.33
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155009565) is trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is COc1nn(C)c(COC(=O)N(C)C2CCCC2)c1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(C)n1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is GEHWBIJICRRJJE-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-16-22(36-19-11-7-8-17(14-19)25(31)32)13-12-20(27-16)23-21(30(3)28-24(23)34-4)15-35-26(33)29(2)18-9-5-6-10-18/h12-13,17-19H,5-11,14-15H2,1-4H3,(H,31,32)/t17-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methoxy-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155009565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).