(3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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

C27H35N9O — CID 135388684

IUPAC(3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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(C7=CCNCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C27H35N9O/c1-17-24(28)27(16-37-17)8-13-35(14-9-27)22-15-30-23-25(32-22)33-34-26(23)36-12-2-3-20-21(36)5-4-19(31-20)18-6-10-29-11-7-18/h4-6,15,17,24,29H,2-3,7-14,16,28H2,1H3,(H,32,33,34)/t17-,24+/m0/s1
InChIKeyBJITVXAJJGLQHZ-BXKMTCNYSA-N
MW501.64 g/mol
LogP2.54
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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 135388684) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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 CID135388684
Molecular FormulaC27H35N9O
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Name(3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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(C7=CCNCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C27H35N9O/c1-17-24(28)27(16-37-17)8-13-35(14-9-27)22-15-30-23-25(32-22)33-34-26(23)36-12-2-3-20-21(36)5-4-19(31-20)18-6-10-29-11-7-18/h4-6,15,17,24,29H,2-3,7-14,16,28H2,1H3,(H,32,33,34)/t17-,24+/m0/s1
InChIKeyBJITVXAJJGLQHZ-BXKMTCNYSA-N
XLogP2.54
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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 135388684) is (3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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(C7=CCNCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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 BJITVXAJJGLQHZ-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H35N9O/c1-17-24(28)27(16-37-17)8-13-35(14-9-27)22-15-30-23-25(32-22)33-34-26(23)36-12-2-3-20-21(36)5-4-19(31-20)18-6-10-29-11-7-18/h4-6,15,17,24,29H,2-3,7-14,16,28H2,1H3,(H,32,33,34)/t17-,24+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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 501.64 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[6-(1,2,3,6-tetrahydropyridin-4-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 135388684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).