1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane

C61H89N15O8S4 — CID 159453031

About 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane

1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane (PubChem CID 159453031) has the molecular formula C61H89N15O8S4 and a molecular weight of 1288.75 g/mol. Its IUPAC name is 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane
• PubChem CID: 159453031
• Molecular Formula: C61H89N15O8S4
• Molecular Weight: 1288.75 g/mol
• Exact Mass: 1287.59
• IUPAC Name: 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane
• SMILES: CCC(=O)c1ccc2c(c1)N(C)CCN2C1=NCc2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc21.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C)c6cc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.S.S.S.S
• InChI: InChI=1S/C34H46N8O6.C27H35N7O2.4H2S/c1-21-28(37-32(45)48-33(2,3)4)34(20-47-21)11-13-40(14-12-34)25-19-35-27-29(36-25)42(26-8-6-7-17-46-26)38-30(27)41-16-15-39(5)24-18-22(31(43)44)9-10-23(24)41;1-4-22(35)18-5-6-20-21(13-18)32(3)11-12-34(20)26-24-19(14-30-26)31-23(15-29-24)33-9-7-27(8-10-33)16-36-17(2)25(27)28;;;;/h9-10,18-19,21,26,28H,6-8,11-17,20H2,1-5H3,(H,37,45)(H,43,44);5-6,13,15,17,25H,4,7-12,14,16,28H2,1-3H3;4*1H2/t21-,26?,28+;17-,25+;;;;/m00..../s1
• InChIKey: LTPUMRKTVRHUAF-SVHPJKGDSA-N
• XLogP: 7.78
• TPSA: 247.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.75
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane?

The IUPAC name of 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane (CID 159453031) is 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane.

What is the SMILES notation for 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane?

The canonical SMILES for 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane is CCC(=O)c1ccc2c(c1)N(C)CCN2C1=NCc2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc21.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C)c6cc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.S.S.S.S.

What is the InChIKey of 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane?

The InChIKey is LTPUMRKTVRHUAF-SVHPJKGDSA-N. The full InChI is InChI=1S/C34H46N8O6.C27H35N7O2.4H2S/c1-21-28(37-32(45)48-33(2,3)4)34(20-47-21)11-13-40(14-12-34)25-19-35-27-29(36-25)42(26-8-6-7-17-46-26)38-30(27)41-16-15-39(5)24-18-22(31(43)44)9-10-23(24)41;1-4-22(35)18-5-6-20-21(13-18)32(3)11-12-34(20)26-24-19(14-30-26)31-23(15-29-24)33-9-7-27(8-10-33)16-36-17(2)25(27)28;;;;/h9-10,18-19,21,26,28H,6-8,11-17,20H2,1-5H3,(H,37,45)(H,43,44);5-6,13,15,17,25H,4,7-12,14,16,28H2,1-3H3;4*1H2/t21-,26?,28+;17-,25+;;;;/m00..../s1.

What are the key properties of 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane?

1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane has a molecular weight of 1288.75 g/mol, XLogP of 7.78, 8 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-4-methyl-2,3-dihydroquinoxalin-6-yl]propan-1-one;4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid;sulfane is sourced from PubChem (CID 159453031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).