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

C25H30N10O2 — CID 135388723

IUPAC(3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(-c3ncon3)nc21
InChIInChI=1S/C25H30N10O2/c1-14-5-8-35(17-4-3-16(29-19(14)17)22-28-13-37-33-22)24-20-23(31-32-24)30-18(11-27-20)34-9-6-25(7-10-34)12-36-15(2)21(25)26/h3-4,11,13-15,21H,5-10,12,26H2,1-2H3,(H,30,31,32)/t14-,15+,21-/m1/s1
InChIKeyRAXXROHNPNNUDK-LRAJWGHMSA-N
MW502.58 g/mol
LogP2.78
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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 135388723) has the molecular formula C25H30N10O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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 CID135388723
Molecular FormulaC25H30N10O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name(3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(-c3ncon3)nc21
InChIInChI=1S/C25H30N10O2/c1-14-5-8-35(17-4-3-16(29-19(14)17)22-28-13-37-33-22)24-20-23(31-32-24)30-18(11-27-20)34-9-6-25(7-10-34)12-36-15(2)21(25)26/h3-4,11,13-15,21H,5-10,12,26H2,1-2H3,(H,30,31,32)/t14-,15+,21-/m1/s1
InChIKeyRAXXROHNPNNUDK-LRAJWGHMSA-N
XLogP2.78
TPSA148.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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 135388723) is (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(-c3ncon3)nc21.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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 RAXXROHNPNNUDK-LRAJWGHMSA-N. The full InChI is InChI=1S/C25H30N10O2/c1-14-5-8-35(17-4-3-16(29-19(14)17)22-28-13-37-33-22)24-20-23(31-32-24)30-18(11-27-20)34-9-6-25(7-10-34)12-36-15(2)21(25)26/h3-4,11,13-15,21H,5-10,12,26H2,1-2H3,(H,30,31,32)/t14-,15+,21-/m1/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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 502.58 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1,2,4-oxadiazol-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 135388723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).