trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H32N4O6 — CID 155009638

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2COC(=O)N2CC3CCC2CO3)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H32N4O6/c1-15-23(35-18-5-3-4-16(10-18)24(30)31)9-8-21(27-15)20-11-26-28(2)22(20)14-34-25(32)29-12-19-7-6-17(29)13-33-19/h8-9,11,16-19H,3-7,10,12-14H2,1-2H3,(H,30,31)/t16-,17?,18-,19?/m0/s1
InChIKeyYNPGFZUGWOGDEI-BMHOQUIDSA-N
MW484.55 g/mol
LogP3.31
Rot. Bonds6

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155009638) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155009638
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2COC(=O)N2CC3CCC2CO3)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H32N4O6/c1-15-23(35-18-5-3-4-16(10-18)24(30)31)9-8-21(27-15)20-11-26-28(2)22(20)14-34-25(32)29-12-19-7-6-17(29)13-33-19/h8-9,11,16-19H,3-7,10,12-14H2,1-2H3,(H,30,31)/t16-,17?,18-,19?/m0/s1
InChIKeyYNPGFZUGWOGDEI-BMHOQUIDSA-N
XLogP3.31
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155009638) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2cnn(C)c2COC(=O)N2CC3CCC2CO3)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is YNPGFZUGWOGDEI-BMHOQUIDSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-15-23(35-18-5-3-4-16(10-18)24(30)31)9-8-21(27-15)20-11-26-28(2)22(20)14-34-25(32)29-12-19-7-6-17(29)13-33-19/h8-9,11,16-19H,3-7,10,12-14H2,1-2H3,(H,30,31)/t16-,17?,18-,19?/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyloxymethyl)pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155009638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).