3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate

C23H30N5O3- — CID 86647605

IUPAC3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC(C(=O)[O-])CC4)C3)cnc21
InChIInChI=1S/C23H31N5O3/c1-2-28-21-18(14-25-28)20(26-16-6-4-3-5-7-16)17(13-24-21)19-12-23(31-27-19)10-8-15(9-11-23)22(29)30/h13-16H,2-12H2,1H3,(H,24,26)(H,29,30)/p-1
InChIKeyLFFBLXGLSVUNCU-UHFFFAOYSA-M
MW424.53 g/mol
LogP3.00
Rot. Bonds5

About 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate

3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 86647605) has the molecular formula C23H30N5O3- and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Name3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID86647605
Molecular FormulaC23H30N5O3-
Molecular Weight424.53 g/mol
Exact Mass424.24
IUPAC Name3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC(C(=O)[O-])CC4)C3)cnc21
InChIInChI=1S/C23H31N5O3/c1-2-28-21-18(14-25-28)20(26-16-6-4-3-5-7-16)17(13-24-21)19-12-23(31-27-19)10-8-15(9-11-23)22(29)30/h13-16H,2-12H2,1H3,(H,24,26)(H,29,30)/p-1
InChIKeyLFFBLXGLSVUNCU-UHFFFAOYSA-M
XLogP3.00
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate (CID 86647605) is 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate is CCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC(C(=O)[O-])CC4)C3)cnc21.
What is the InChIKey of 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is LFFBLXGLSVUNCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31N5O3/c1-2-28-21-18(14-25-28)20(26-16-6-4-3-5-7-16)17(13-24-21)19-12-23(31-27-19)10-8-15(9-11-23)22(29)30/h13-16H,2-12H2,1H3,(H,24,26)(H,29,30)/p-1.
What are the key properties of 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 86647605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).