(3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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

C27H34N8O2 — CID 167366383

IUPAC(3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C7=CCOCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C27H34N8O2/c1-17-24(28)27(16-37-17)8-11-34(12-9-27)22-15-29-23-25(31-22)32-33-26(23)35-10-2-3-20-21(35)5-4-19(30-20)18-6-13-36-14-7-18/h4-6,15,17,24H,2-3,7-14,16,28H2,1H3,(H,31,32,33)/t17-,24+/m0/s1
InChIKeyXECRYMQHCSPSBC-BXKMTCNYSA-N
MW502.62 g/mol
LogP2.97
Rot. Bonds3

About (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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

(3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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 (PubChem CID 167366383) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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.

Molecular Properties

Compound Name(3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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
PubChem CID167366383
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name(3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C7=CCOCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C27H34N8O2/c1-17-24(28)27(16-37-17)8-11-34(12-9-27)22-15-29-23-25(31-22)32-33-26(23)35-10-2-3-20-21(35)5-4-19(30-20)18-6-13-36-14-7-18/h4-6,15,17,24H,2-3,7-14,16,28H2,1H3,(H,31,32,33)/t17-,24+/m0/s1
InChIKeyXECRYMQHCSPSBC-BXKMTCNYSA-N
XLogP2.97
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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?
The IUPAC name of (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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 (CID 167366383) is (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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.
What is the SMILES notation for (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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?
The canonical SMILES for (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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 is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C7=CCOCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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?
The InChIKey is XECRYMQHCSPSBC-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-17-24(28)27(16-37-17)8-11-34(12-9-27)22-15-29-23-25(31-22)32-33-26(23)35-10-2-3-20-21(35)5-4-19(30-20)18-6-13-36-14-7-18/h4-6,15,17,24H,2-3,7-14,16,28H2,1H3,(H,31,32,33)/t17-,24+/m0/s1.
What are the key properties of (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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?
(3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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 has a molecular weight of 502.62 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-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 is sourced from PubChem (CID 167366383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).