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

C24H33N5O4 — CID 66732706

IUPAC4-[[1-ethyl-5-(8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1ncc2c(NC3CCC(C(=O)O)CC3)c(C3=NOC4(CCC(OC)CC4)C3)cnc21
InChIInChI=1S/C24H33N5O4/c1-3-29-22-19(14-26-29)21(27-16-6-4-15(5-7-16)23(30)31)18(13-25-22)20-12-24(33-28-20)10-8-17(32-2)9-11-24/h13-17H,3-12H2,1-2H3,(H,25,27)(H,30,31)
InChIKeyCGPLMIXJJVJOSU-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.96
Rot. Bonds6

About 4-[[1-ethyl-5-(8-methoxy-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-5-(8-methoxy-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 66732706) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[[1-ethyl-5-(8-methoxy-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-5-(8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID66732706
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name4-[[1-ethyl-5-(8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1ncc2c(NC3CCC(C(=O)O)CC3)c(C3=NOC4(CCC(OC)CC4)C3)cnc21
InChIInChI=1S/C24H33N5O4/c1-3-29-22-19(14-26-29)21(27-16-6-4-15(5-7-16)23(30)31)18(13-25-22)20-12-24(33-28-20)10-8-17(32-2)9-11-24/h13-17H,3-12H2,1-2H3,(H,25,27)(H,30,31)
InChIKeyCGPLMIXJJVJOSU-UHFFFAOYSA-N
XLogP3.96
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[1-ethyl-5-(8-methoxy-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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethyl-5-(8-methoxy-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-5-(8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 66732706) is 4-[[1-ethyl-5-(8-methoxy-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-5-(8-methoxy-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-5-(8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid is CCn1ncc2c(NC3CCC(C(=O)O)CC3)c(C3=NOC4(CCC(OC)CC4)C3)cnc21.
What is the InChIKey of 4-[[1-ethyl-5-(8-methoxy-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 CGPLMIXJJVJOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-3-29-22-19(14-26-29)21(27-16-6-4-15(5-7-16)23(30)31)18(13-25-22)20-12-24(33-28-20)10-8-17(32-2)9-11-24/h13-17H,3-12H2,1-2H3,(H,25,27)(H,30,31).
What are the key properties of 4-[[1-ethyl-5-(8-methoxy-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-5-(8-methoxy-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 455.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-5-(8-methoxy-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 66732706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).