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]-N-methylsulfonylmethanesulfonamide

C25H34N8O5S2 — CID 142484356

IUPACN-[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]-N-methylsulfonylmethanesulfonamide
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5cccc6N(S(C)(=O)=O)S(C)(=O)=O)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H34N8O5S2/c1-16-22(26)25(15-38-16)9-12-31(13-10-25)20-14-27-21-23(28-20)29-30-24(21)32-11-5-6-17-18(32)7-4-8-19(17)33(39(2,34)35)40(3,36)37/h4,7-8,14,16,22H,5-6,9-13,15,26H2,1-3H3,(H,28,29,30)/t16-,22+/m0/s1
InChIKeyFKWBNCXBSFOGSQ-KSFYIVLOSA-N
MW590.73 g/mol
LogP1.50
Rot. Bonds5

About 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]-N-methylsulfonylmethanesulfonamide

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]-N-methylsulfonylmethanesulfonamide (PubChem CID 142484356) has the molecular formula C25H34N8O5S2 and a molecular weight of 590.73 g/mol. Its IUPAC name is 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]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[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]-N-methylsulfonylmethanesulfonamide
PubChem CID142484356
Molecular FormulaC25H34N8O5S2
Molecular Weight590.73 g/mol
Exact Mass590.21
IUPAC NameN-[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]-N-methylsulfonylmethanesulfonamide
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5cccc6N(S(C)(=O)=O)S(C)(=O)=O)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H34N8O5S2/c1-16-22(26)25(15-38-16)9-12-31(13-10-25)20-14-27-21-23(28-20)29-30-24(21)32-11-5-6-17-18(32)7-4-8-19(17)33(39(2,34)35)40(3,36)37/h4,7-8,14,16,22H,5-6,9-13,15,26H2,1-3H3,(H,28,29,30)/t16-,22+/m0/s1
InChIKeyFKWBNCXBSFOGSQ-KSFYIVLOSA-N
XLogP1.50
TPSA167.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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]-N-methylsulfonylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of 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]-N-methylsulfonylmethanesulfonamide (CID 142484356) is 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]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for 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]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for 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]-N-methylsulfonylmethanesulfonamide is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5cccc6N(S(C)(=O)=O)S(C)(=O)=O)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of 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]-N-methylsulfonylmethanesulfonamide?
The InChIKey is FKWBNCXBSFOGSQ-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H34N8O5S2/c1-16-22(26)25(15-38-16)9-12-31(13-10-25)20-14-27-21-23(28-20)29-30-24(21)32-11-5-6-17-18(32)7-4-8-19(17)33(39(2,34)35)40(3,36)37/h4,7-8,14,16,22H,5-6,9-13,15,26H2,1-3H3,(H,28,29,30)/t16-,22+/m0/s1.
What are the key properties of 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]-N-methylsulfonylmethanesulfonamide?
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]-N-methylsulfonylmethanesulfonamide has a molecular weight of 590.73 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 142484356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).