(3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C25H29N9O2 — CID 158828843

About (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 158828843) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 158828843
• Molecular Formula: C25H29N9O2
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.24
• IUPAC Name: (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(n3)CN=C4N3CCCc4nc(-c5ncon5)ccc43)CC2)[C@@H]1N
• InChI: InChI=1S/C25H29N9O2/c1-15-22(26)25(13-35-15)6-9-33(10-7-25)20-12-27-21-18(31-20)11-28-24(21)34-8-2-3-16-19(34)5-4-17(30-16)23-29-14-36-32-23/h4-5,12,14-15,22H,2-3,6-11,13,26H2,1H3/t15-,22+/m0/s1
• InChIKey: KCBUPJOSLZLYME-OYHNWAKOSA-N
• XLogP: 1.97
• TPSA: 131.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 158828843) is (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(n3)CN=C4N3CCCc4nc(-c5ncon5)ccc43)CC2)[C@@H]1N.

What is the InChIKey of (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is KCBUPJOSLZLYME-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-15-22(26)25(13-35-15)6-9-33(10-7-25)20-12-27-21-18(31-20)11-28-24(21)34-8-2-3-16-19(34)5-4-17(30-16)23-29-14-36-32-23/h4-5,12,14-15,22H,2-3,6-11,13,26H2,1H3/t15-,22+/m0/s1.

What are the key properties of (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 487.57 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 158828843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).