(3S,4S)-3-methyl-8-[7-[(4S)-4-methyl-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

C26H31N9O2 — CID 161178845

About (3S,4S)-3-methyl-8-[7-[(4S)-4-methyl-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-[(4S)-4-methyl-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 161178845) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[7-[(4S)-4-methyl-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-[(4S)-4-methyl-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: 161178845
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: (3S,4S)-3-methyl-8-[7-[(4S)-4-methyl-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=C4N3CC[C@H](C)c4nc(-c5ncon5)ccc43)CC2)[C@@H]1N
• InChI: InChI=1S/C26H31N9O2/c1-15-5-8-35(19-4-3-17(32-21(15)19)24-30-14-37-33-24)25-22-18(11-29-25)31-20(12-28-22)34-9-6-26(7-10-34)13-36-16(2)23(26)27/h3-4,12,14-16,23H,5-11,13,27H2,1-2H3/t15-,16-,23+/m0/s1
• InChIKey: IMPVQKYYNAZASV-PBPSECFOSA-N
• XLogP: 2.53
• TPSA: 131.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	2.53
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-[(4S)-4-methyl-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-[(4S)-4-methyl-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 161178845) is (3S,4S)-3-methyl-8-[7-[(4S)-4-methyl-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-[(4S)-4-methyl-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-[(4S)-4-methyl-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=C4N3CC[C@H](C)c4nc(-c5ncon5)ccc43)CC2)[C@@H]1N.

What is the InChIKey of (3S,4S)-3-methyl-8-[7-[(4S)-4-methyl-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 IMPVQKYYNAZASV-PBPSECFOSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-15-5-8-35(19-4-3-17(32-21(15)19)24-30-14-37-33-24)25-22-18(11-29-25)31-20(12-28-22)34-9-6-26(7-10-34)13-36-16(2)23(26)27/h3-4,12,14-16,23H,5-11,13,27H2,1-2H3/t15-,16-,23+/m0/s1.

What are the key properties of (3S,4S)-3-methyl-8-[7-[(4S)-4-methyl-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-[(4S)-4-methyl-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 501.60 g/mol, XLogP of 2.53, 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-[(4S)-4-methyl-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 161178845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).