1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile

C28H35N9O2 — CID 167845114

About 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile

1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 167845114) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile
• PubChem CID: 167845114
• Molecular Formula: C28H35N9O2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.29
• IUPAC Name: 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile
• SMILES: COC1CC(N2CCN(c3n[nH]c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cnc34)c3ccc(C#N)cc32)C1
• InChI: InChI=1S/C28H35N9O2/c1-17-25(30)28(16-39-17)5-7-35(8-6-28)23-15-31-24-26(32-23)33-34-27(24)37-10-9-36(19-12-20(13-19)38-2)22-11-18(14-29)3-4-21(22)37/h3-4,11,15,17,19-20,25H,5-10,12-13,16,30H2,1-2H3,(H,32,33,34)/t17-,19?,20?,25+/m0/s1
• InChIKey: PXXRYQLFPBNXJY-BTEIUDBLSA-N
• XLogP: 2.69
• TPSA: 132.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile?

The IUPAC name of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile (CID 167845114) is 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile.

What is the SMILES notation for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile?

The canonical SMILES for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile is COC1CC(N2CCN(c3n[nH]c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cnc34)c3ccc(C#N)cc32)C1.

What is the InChIKey of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile?

The InChIKey is PXXRYQLFPBNXJY-BTEIUDBLSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-17-25(30)28(16-39-17)5-7-35(8-6-28)23-15-31-24-26(32-23)33-34-27(24)37-10-9-36(19-12-20(13-19)38-2)22-11-18(14-29)3-4-21(22)37/h3-4,11,15,17,19-20,25H,5-10,12-13,16,30H2,1-2H3,(H,32,33,34)/t17-,19?,20?,25+/m0/s1.

What are the key properties of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile?

1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 529.65 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(3-methoxycyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 167845114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).