(3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C22H27N7O3S — CID 167366294

IUPAC(3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCS(=O)(=O)c6ccccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C22H27N7O3S/c1-14-19(23)22(13-32-14)6-8-28(9-7-22)17-12-24-18-20(25-17)26-27-21(18)29-10-11-33(30,31)16-5-3-2-4-15(16)29/h2-5,12,14,19H,6-11,13,23H2,1H3,(H,25,26,27)/t14-,19+/m0/s1
InChIKeyNTSWNFXNZOQBQC-IFXJQAMLSA-N
MW469.57 g/mol
LogP1.61
Rot. Bonds2

About (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 167366294) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID167366294
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name(3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCS(=O)(=O)c6ccccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C22H27N7O3S/c1-14-19(23)22(13-32-14)6-8-28(9-7-22)17-12-24-18-20(25-17)26-27-21(18)29-10-11-33(30,31)16-5-3-2-4-15(16)29/h2-5,12,14,19H,6-11,13,23H2,1H3,(H,25,26,27)/t14-,19+/m0/s1
InChIKeyNTSWNFXNZOQBQC-IFXJQAMLSA-N
XLogP1.61
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366391
(3S)-3-methyl-8-[3-[6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 142484357
N-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methanesulfonamide
CID 135388909
(3S,4S)-3-methyl-8-[3-[6-(1,3-oxazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388745
3-[(8S)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 167845101
2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride
CID 135388867
(3S,4S)-8-[3-[6-(2,5-dihydrofuran-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366237
(3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388882
(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
CID 142484390
(3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366313
(3S,4S)-3-methyl-8-[3-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167845086
(3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366327

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 167366294) is (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCS(=O)(=O)c6ccccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NTSWNFXNZOQBQC-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-14-19(23)22(13-32-14)6-8-28(9-7-22)17-12-24-18-20(25-17)26-27-21(18)29-10-11-33(30,31)16-5-3-2-4-15(16)29/h2-5,12,14,19H,6-11,13,23H2,1H3,(H,25,26,27)/t14-,19+/m0/s1.
What are the key properties of (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 469.57 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 167366294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).