(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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

C26H32N10O — CID 135388568

IUPAC(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H32N10O/c1-16-23(27)26(15-37-16)8-12-35(13-9-26)21-14-28-22-24(30-21)31-32-25(22)36-10-3-4-19-20(36)6-5-17(29-19)18-7-11-34(2)33-18/h5-7,11,14,16,23H,3-4,8-10,12-13,15,27H2,1-2H3,(H,30,31,32)/t16-,23+/m0/s1
InChIKeyRDJXYXACPGBOSC-QMHKHESXSA-N
MW500.61 g/mol
LogP2.57
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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

(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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 (PubChem CID 135388568) has the molecular formula C26H32N10O and a molecular weight of 500.61 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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
PubChem CID135388568
Molecular FormulaC26H32N10O
Molecular Weight500.61 g/mol
Exact Mass500.28
IUPAC Name(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H32N10O/c1-16-23(27)26(15-37-16)8-12-35(13-9-26)21-14-28-22-24(30-21)31-32-25(22)36-10-3-4-19-20(36)6-5-17(29-19)18-7-11-34(2)33-18/h5-7,11,14,16,23H,3-4,8-10,12-13,15,27H2,1-2H3,(H,30,31,32)/t16-,23+/m0/s1
InChIKeyRDJXYXACPGBOSC-QMHKHESXSA-N
XLogP2.57
TPSA126.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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?
The IUPAC name of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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 135388568) is (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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.
What is the SMILES notation for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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?
The canonical SMILES for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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 is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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?
The InChIKey is RDJXYXACPGBOSC-QMHKHESXSA-N. The full InChI is InChI=1S/C26H32N10O/c1-16-23(27)26(15-37-16)8-12-35(13-9-26)21-14-28-22-24(30-21)31-32-25(22)36-10-3-4-19-20(36)6-5-17(29-19)18-7-11-34(2)33-18/h5-7,11,14,16,23H,3-4,8-10,12-13,15,27H2,1-2H3,(H,30,31,32)/t16-,23+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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?
(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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 has a molecular weight of 500.61 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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 is sourced from PubChem (CID 135388568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).