(4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

C91H124N12O12 — CID 172960864

About (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

(4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (PubChem CID 172960864) has the molecular formula C91H124N12O12 and a molecular weight of 1578.06 g/mol. Its IUPAC name is (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

• Compound Name: (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
• PubChem CID: 172960864
• Molecular Formula: C91H124N12O12
• Molecular Weight: 1578.06 g/mol
• Exact Mass: 1576.95
• IUPAC Name: (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
• SMILES: C/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3CCC2CC[C@H]3C[C@@H]2C3(C)C)c1=O.CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCCCC2)c1=O.O=C(O)CC/C(=N\O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O
• InChI: InChI=1S/C31H42N4O4.C31H44N4O4.C29H38N4O4/c1-19(33-39-18-28(36)37)29-30(38)35(27-10-5-4-9-26(27)32-29)24-16-22-7-6-8-23(17-24)34(22)14-13-20-11-12-21-15-25(20)31(21,2)3;1-39-33-27(18-19-29(36)37)30-31(38)35(28-17-10-9-16-26(28)32-30)25-20-23-14-11-15-24(21-25)34(23)22-12-7-5-3-2-4-6-8-13-22;34-27(35)12-11-25(31-37)28-29(36)33(26-10-2-1-9-24(26)30-28)23-16-20-7-4-8-21(17-23)32(20)22-14-18-5-3-6-19(13-18)15-22/h4-5,9-10,20-25H,6-8,11-18H2,1-3H3,(H,36,37);9-10,16-17,22-25H,2-8,11-15,18-21H2,1H3,(H,36,37);1-2,9-10,18-23,37H,3-8,11-17H2,(H,34,35)/b33-19+;33-27+;31-25+/t20?,21-,22-,23+,24?,25-;23-,24+,25?;18-,19+,20-,21+,22?,23?/m0../s1
• InChIKey: TXJDWJMGRGVILV-NRSSAGBSSA-N
• XLogP: 16.27
• TPSA: 302.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.06
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?

The IUPAC name of (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (CID 172960864) is (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

What is the SMILES notation for (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?

The canonical SMILES for (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3CCC2CC[C@H]3C[C@@H]2C3(C)C)c1=O.CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCCCC2)c1=O.O=C(O)CC/C(=N\O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O.

What is the InChIKey of (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?

The InChIKey is TXJDWJMGRGVILV-NRSSAGBSSA-N. The full InChI is InChI=1S/C31H42N4O4.C31H44N4O4.C29H38N4O4/c1-19(33-39-18-28(36)37)29-30(38)35(27-10-5-4-9-26(27)32-29)24-16-22-7-6-8-23(17-24)34(22)14-13-20-11-12-21-15-25(20)31(21,2)3;1-39-33-27(18-19-29(36)37)30-31(38)35(28-17-10-9-16-26(28)32-30)25-20-23-14-11-15-24(21-25)34(23)22-12-7-5-3-2-4-6-8-13-22;34-27(35)12-11-25(31-37)28-29(36)33(26-10-2-1-9-24(26)30-28)23-16-20-7-4-8-21(17-23)32(20)22-14-18-5-3-6-19(13-18)15-22/h4-5,9-10,20-25H,6-8,11-18H2,1-3H3,(H,36,37);9-10,16-17,22-25H,2-8,11-15,18-21H2,1H3,(H,36,37);1-2,9-10,18-23,37H,3-8,11-17H2,(H,34,35)/b33-19+;33-27+;31-25+/t20?,21-,22-,23+,24?,25-;23-,24+,25?;18-,19+,20-,21+,22?,23?/m0../s1.

What are the key properties of (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?

(4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid has a molecular weight of 1578.06 g/mol, XLogP of 16.27, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-hydroxyiminobutanoic acid;(4E)-4-[4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid;2-[(E)-1-[4-[(1S,5R)-9-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 172960864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).