[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid

C31H37N9O4S — CID 135388270

IUPAC[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7nccs7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O
InChIInChI=1S/C31H37N9O4S/c1-19-26(36-30(41)42)31(18-44-19)9-13-38(14-10-31)23-17-33-25-27(35-23)40(24-6-2-3-15-43-24)37-28(25)39-12-4-5-20-22(39)8-7-21(34-20)29-32-11-16-45-29/h7-8,11,16-17,19,24,26,36H,2-6,9-10,12-15,18H2,1H3,(H,41,42)/t19-,24?,26+/m0/s1
InChIKeyUBITVQFVOBARCY-RJVVCIBPSA-N
MW631.76 g/mol
LogP4.77
Rot. Bonds5

About [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid

[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (PubChem CID 135388270) has the molecular formula C31H37N9O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
PubChem CID135388270
Molecular FormulaC31H37N9O4S
Molecular Weight631.76 g/mol
Exact Mass631.27
IUPAC Name[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7nccs7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O
InChIInChI=1S/C31H37N9O4S/c1-19-26(36-30(41)42)31(18-44-19)9-13-38(14-10-31)23-17-33-25-27(35-23)40(24-6-2-3-15-43-24)37-28(25)39-12-4-5-20-22(39)8-7-21(34-20)29-32-11-16-45-29/h7-8,11,16-17,19,24,26,36H,2-6,9-10,12-15,18H2,1H3,(H,41,42)/t19-,24?,26+/m0/s1
InChIKeyUBITVQFVOBARCY-RJVVCIBPSA-N
XLogP4.77
TPSA143.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The IUPAC name of [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (CID 135388270) is [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7nccs7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O.
What is the InChIKey of [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The InChIKey is UBITVQFVOBARCY-RJVVCIBPSA-N. The full InChI is InChI=1S/C31H37N9O4S/c1-19-26(36-30(41)42)31(18-44-19)9-13-38(14-10-31)23-17-33-25-27(35-23)40(24-6-2-3-15-43-24)37-28(25)39-12-4-5-20-22(39)8-7-21(34-20)29-32-11-16-45-29/h7-8,11,16-17,19,24,26,36H,2-6,9-10,12-15,18H2,1H3,(H,41,42)/t19-,24?,26+/m0/s1.
What are the key properties of [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid has a molecular weight of 631.76 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is sourced from PubChem (CID 135388270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).