carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol

C22H31N5O5 — CID 66733296

IUPACcarbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol
SMILESCCn1nc(C)c2c(NC3CCC3)c(C3=NOC4(CCC(O)CC4)C3)cnc21.O=C(O)O
InChIInChI=1S/C21H29N5O2.CH2O3/c1-3-26-20-18(13(2)24-26)19(23-14-5-4-6-14)16(12-22-20)17-11-21(28-25-17)9-7-15(27)8-10-21;2-1(3)4/h12,14-15,27H,3-11H2,1-2H3,(H,22,23);(H2,2,3,4)
InChIKeyKKTVZTMKTUNEAH-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.74
Rot. Bonds4

About carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol

carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol (PubChem CID 66733296) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol.

Molecular Properties

Compound Namecarbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol
PubChem CID66733296
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Namecarbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol
SMILESCCn1nc(C)c2c(NC3CCC3)c(C3=NOC4(CCC(O)CC4)C3)cnc21.O=C(O)O
InChIInChI=1S/C21H29N5O2.CH2O3/c1-3-26-20-18(13(2)24-26)19(23-14-5-4-6-14)16(12-22-20)17-11-21(28-25-17)9-7-15(27)8-10-21;2-1(3)4/h12,14-15,27H,3-11H2,1-2H3,(H,22,23);(H2,2,3,4)
InChIKeyKKTVZTMKTUNEAH-UHFFFAOYSA-N
XLogP3.74
TPSA142.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol with MolForge

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Related Compounds

N-cyclobutyl-1-ethyl-3-methyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66733088
N-cyclobutyl-1-ethyl-3-methyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66733180
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-[[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
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
7-[4-(cyclohexylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-N-methyl-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxamide
CID 66732632
N-[7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]propanamide
CID 66732665
2-[5-(2-amino-2-oxoethyl)-3-[4-(cyclohexylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazol-5-yl]acetamide
CID 67221365
N-cyclopentyl-1,3-dimethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 57464174
4-[[1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 66732777
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 86647605
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxamide
CID 66732619

Frequently Asked Questions

What is the IUPAC name of carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol?
The IUPAC name of carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol (CID 66733296) is carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol.
What is the SMILES notation for carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol?
The canonical SMILES for carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol is CCn1nc(C)c2c(NC3CCC3)c(C3=NOC4(CCC(O)CC4)C3)cnc21.O=C(O)O.
What is the InChIKey of carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol?
The InChIKey is KKTVZTMKTUNEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.CH2O3/c1-3-26-20-18(13(2)24-26)19(23-14-5-4-6-14)16(12-22-20)17-11-21(28-25-17)9-7-15(27)8-10-21;2-1(3)4/h12,14-15,27H,3-11H2,1-2H3,(H,22,23);(H2,2,3,4).
What are the key properties of carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol?
carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol has a molecular weight of 445.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol is sourced from PubChem (CID 66733296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).