(3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane

C46H58BBrN14O4 — CID 159089331

About (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane

(3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane (PubChem CID 159089331) has the molecular formula C46H58BBrN14O4 and a molecular weight of 961.78 g/mol. Its IUPAC name is (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane.

Molecular Properties

• Compound Name: (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane
• PubChem CID: 159089331
• Molecular Formula: C46H58BBrN14O4
• Molecular Weight: 961.78 g/mol
• Exact Mass: 960.40
• IUPAC Name: (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane
• SMILES: C.C[C@@H]1OCC2(CCN(c3ncc(Br)n4cncc34)CC2)[C@@H]1N.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c2cncn2c1-c1ccc2cn[nH]c2c1.OB(O)c1ccc2cn[nH]c2c1
• InChI: InChI=1S/C23H27N7O.C15H20BrN5O.C7H7BN2O2.CH4/c1-14-20(16-3-4-17-10-26-28-18(17)9-16)30-13-25-11-19(30)22(27-14)29-7-5-23(6-8-29)12-31-15(2)21(23)24;1-10-13(17)15(8-22-10)2-4-20(5-3-15)14-11-6-18-9-21(11)12(16)7-19-14;11-8(12)6-2-1-5-4-9-10-7(5)3-6;/h3-4,9-11,13,15,21H,5-8,12,24H2,1-2H3,(H,26,28);6-7,9-10,13H,2-5,8,17H2,1H3;1-4,11-12H,(H,9,10);1H4/t15-,21+;10-,13+;;/m00../s1
• InChIKey: KBVXMOGDADPQRO-CPULTLQFSA-N
• XLogP: 4.62
• TPSA: 235.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.78
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane?

The IUPAC name of (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane (CID 159089331) is (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane.

What is the SMILES notation for (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane?

The canonical SMILES for (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane is C.C[C@@H]1OCC2(CCN(c3ncc(Br)n4cncc34)CC2)[C@@H]1N.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c2cncn2c1-c1ccc2cn[nH]c2c1.OB(O)c1ccc2cn[nH]c2c1.

What is the InChIKey of (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane?

The InChIKey is KBVXMOGDADPQRO-CPULTLQFSA-N. The full InChI is InChI=1S/C23H27N7O.C15H20BrN5O.C7H7BN2O2.CH4/c1-14-20(16-3-4-17-10-26-28-18(17)9-16)30-13-25-11-19(30)22(27-14)29-7-5-23(6-8-29)12-31-15(2)21(23)24;1-10-13(17)15(8-22-10)2-4-20(5-3-15)14-11-6-18-9-21(11)12(16)7-19-14;11-8(12)6-2-1-5-4-9-10-7(5)3-6;/h3-4,9-11,13,15,21H,5-8,12,24H2,1-2H3,(H,26,28);6-7,9-10,13H,2-5,8,17H2,1H3;1-4,11-12H,(H,9,10);1H4/t15-,21+;10-,13+;;/m00../s1.

What are the key properties of (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane?

(3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane has a molecular weight of 961.78 g/mol, XLogP of 4.62, 4 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane is sourced from PubChem (CID 159089331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).