3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid

C25H33N5O5 — CID 123883351

IUPAC3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
SMILESCCn1nc(C)c2c(NC3CCC(C(=O)O)CC3)c(C3=CC4(CCC(C(=O)O)CC4)ON3)cnc21
InChIInChI=1S/C25H33N5O5/c1-3-30-22-20(14(2)28-30)21(27-17-6-4-15(5-7-17)23(31)32)18(13-26-22)19-12-25(35-29-19)10-8-16(9-11-25)24(33)34/h12-13,15-17,29H,3-11H2,1-2H3,(H,26,27)(H,31,32)(H,33,34)
InChIKeyRGLWMDBKRSZKDS-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.70
Rot. Bonds6

About 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid

3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid (PubChem CID 123883351) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
PubChem CID123883351
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
SMILESCCn1nc(C)c2c(NC3CCC(C(=O)O)CC3)c(C3=CC4(CCC(C(=O)O)CC4)ON3)cnc21
InChIInChI=1S/C25H33N5O5/c1-3-30-22-20(14(2)28-30)21(27-17-6-4-15(5-7-17)23(31)32)18(13-26-22)19-12-25(35-29-19)10-8-16(9-11-25)24(33)34/h12-13,15-17,29H,3-11H2,1-2H3,(H,26,27)(H,31,32)(H,33,34)
InChIKeyRGLWMDBKRSZKDS-UHFFFAOYSA-N
XLogP3.70
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid with MolForge

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Related Compounds

4-[[1-ethyl-3-methyl-5-(5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90869913
3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol
CID 91577933
3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91347065
N-cyclopropyl-1,3-dimethyl-5-(1-oxa-2-azaspiro[4.5]dec-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 90818486
2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide
CID 123808585
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
4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 123948874
2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide
CID 123240745
4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732932
3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 66733317
4-[[5-[5,5-bis[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 123649175
3-[[1-ethyl-5-[2-(propanoylamino)-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91032237

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid?
The IUPAC name of 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid (CID 123883351) is 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid?
The canonical SMILES for 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid is CCn1nc(C)c2c(NC3CCC(C(=O)O)CC3)c(C3=CC4(CCC(C(=O)O)CC4)ON3)cnc21.
What is the InChIKey of 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid?
The InChIKey is RGLWMDBKRSZKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-3-30-22-20(14(2)28-30)21(27-17-6-4-15(5-7-17)23(31)32)18(13-26-22)19-12-25(35-29-19)10-8-16(9-11-25)24(33)34/h12-13,15-17,29H,3-11H2,1-2H3,(H,26,27)(H,31,32)(H,33,34).
What are the key properties of 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid?
3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid is sourced from PubChem (CID 123883351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).