[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone

C26H33N5O4S — CID 3798061

IUPAC[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCOc1c(C(=O)N2CCC3(CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2)cnc2c1c(C)nn2C
InChIInChI=1S/C26H33N5O4S/c1-17-6-7-18(2)21(14-17)36(33,34)31-12-9-26(10-13-31)8-11-30(16-26)25(32)20-15-27-24-22(23(20)35-5)19(3)28-29(24)4/h6-7,14-15H,8-13,16H2,1-5H3
InChIKeyOBEKKRZFPVTZHY-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.22
Rot. Bonds4

About [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone

[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 3798061) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID3798061
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCOc1c(C(=O)N2CCC3(CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2)cnc2c1c(C)nn2C
InChIInChI=1S/C26H33N5O4S/c1-17-6-7-18(2)21(14-17)36(33,34)31-12-9-26(10-13-31)8-11-30(16-26)25(32)20-15-27-24-22(23(20)35-5)19(3)28-29(24)4/h6-7,14-15H,8-13,16H2,1-5H3
InChIKeyOBEKKRZFPVTZHY-UHFFFAOYSA-N
XLogP3.22
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone with MolForge

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Related Compounds

[2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone
CID 3550190
2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 4204758
3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135463124
(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16609817
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
(2-methoxy-5-methylphenyl)-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 112534319
[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
CID 4637625
N-[(2S)-1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
CID 74226107
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 5174175
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3741679
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
CID 3862062
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027

Frequently Asked Questions

What is the IUPAC name of [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone (CID 3798061) is [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone is COc1c(C(=O)N2CCC3(CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2)cnc2c1c(C)nn2C.
What is the InChIKey of [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is OBEKKRZFPVTZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-17-6-7-18(2)21(14-17)36(33,34)31-12-9-26(10-13-31)8-11-30(16-26)25(32)20-15-27-24-22(23(20)35-5)19(3)28-29(24)4/h6-7,14-15H,8-13,16H2,1-5H3.
What are the key properties of [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 511.65 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 3798061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).