4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid

C26H36N6O4 — CID 66732820

IUPAC4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1nc(C)c2c(NC3CCC(C(=O)O)CC3)c(C3=NOC4(CCC(C(=O)NC)CC4)C3)cnc21
InChIInChI=1S/C26H36N6O4/c1-4-32-23-21(15(2)30-32)22(29-18-7-5-17(6-8-18)25(34)35)19(14-28-23)20-13-26(36-31-20)11-9-16(10-12-26)24(33)27-3/h14,16-18H,4-13H2,1-3H3,(H,27,33)(H,28,29)(H,34,35)
InChIKeyHTSPFHXLQCIYJT-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.61
Rot. Bonds6

About 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid

4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 66732820) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID66732820
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1nc(C)c2c(NC3CCC(C(=O)O)CC3)c(C3=NOC4(CCC(C(=O)NC)CC4)C3)cnc21
InChIInChI=1S/C26H36N6O4/c1-4-32-23-21(15(2)30-32)22(29-18-7-5-17(6-8-18)25(34)35)19(14-28-23)20-13-26(36-31-20)11-9-16(10-12-26)24(33)27-3/h14,16-18H,4-13H2,1-3H3,(H,27,33)(H,28,29)(H,34,35)
InChIKeyHTSPFHXLQCIYJT-UHFFFAOYSA-N
XLogP3.61
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-cyclohexyl-1-ethyl-5-[8-(fluoromethyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]-6-methylpyrazolo[3,4-b]pyridin-4-amine
CID 45381470
3-[4-(Cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 45381916
3-[4-(Cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
CID 123179462
6-[4-(Cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
CID 123946328
Ethyl 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 45382008
3-[4-(Cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 152764212
methyl 3-[4-(cyclopropylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyl-4,5-dihydroisoxazole-5-carboxylate
CID 16004673
5-(2-amino-2-oxoethyl)-3-[4-(cyclopropylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5-carboxamide
CID 16059356
3-[4-(cyclopropylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 16059358
3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N,5-dimethyl-4H-1,2-oxazole-5-carboxamide
CID 16059361
3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 16059362
5-(2-amino-2-oxoethyl)-3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5-carboxamide
CID 16059363

Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 66732820) is 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid is CCn1nc(C)c2c(NC3CCC(C(=O)O)CC3)c(C3=NOC4(CCC(C(=O)NC)CC4)C3)cnc21.
What is the InChIKey of 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HTSPFHXLQCIYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-4-32-23-21(15(2)30-32)22(29-18-7-5-17(6-8-18)25(34)35)19(14-28-23)20-13-26(36-31-20)11-9-16(10-12-26)24(33)27-3/h14,16-18H,4-13H2,1-3H3,(H,27,33)(H,28,29)(H,34,35).
What are the key properties of 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66732820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).