(2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid

C98H138N14O12 — CID 172917755

About (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid

(2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid (PubChem CID 172917755) has the molecular formula C98H138N14O12 and a molecular weight of 1704.27 g/mol. Its IUPAC name is (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
• PubChem CID: 172917755
• Molecular Formula: C98H138N14O12
• Molecular Weight: 1704.27 g/mol
• Exact Mass: 1703.06
• IUPAC Name: (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
• SMILES: CC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(/C(CCC(=O)O)=N/OCCCN(C)C)nc5ccccc53)C4)C[C@H](C1)C2.CC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(/C(CCC(=O)O)=N/OCCN(C)C)nc5ccccc53)C4)C[C@H](C1)C2.CCO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O
• InChI: InChI=1S/C35H51N5O4.C34H49N5O4.C29H38N4O4/c1-23-16-24-18-25(17-23)20-28(19-24)39-26-8-6-9-27(39)22-29(21-26)40-32-11-5-4-10-30(32)36-34(35(40)43)31(12-13-33(41)42)37-44-15-7-14-38(2)3;1-22-15-23-17-24(16-22)19-27(18-23)38-25-7-6-8-26(38)21-28(20-25)39-31-10-5-4-9-29(31)35-33(34(39)42)30(11-12-32(40)41)36-43-14-13-37(2)3;1-2-37-31-27(29(35)36)26-28(34)33(25-12-4-3-11-24(25)30-26)23-16-20-9-6-10-21(17-23)32(20)22-14-18-7-5-8-19(13-18)15-22/h4-5,10-11,23-29H,6-9,12-22H2,1-3H3,(H,41,42);4-5,9-10,22-28H,6-8,11-21H2,1-3H3,(H,40,41);3-4,11-12,18-23H,2,5-10,13-17H2,1H3,(H,35,36)/b37-31+;36-30+;31-27-/t23?,24-,25+,26-,27+,28?,29?;22?,23-,24+,25-,26+,27?,28?;18-,19+,20-,21+,22?,23?
• InChIKey: JMJYWJKPNXOPHT-TXAGRIQUSA-N
• XLogP: 15.77
• TPSA: 297.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.27
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

The IUPAC name of (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid (CID 172917755) is (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid.

What is the SMILES notation for (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

The canonical SMILES for (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid is CC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(/C(CCC(=O)O)=N/OCCCN(C)C)nc5ccccc53)C4)C[C@H](C1)C2.CC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(/C(CCC(=O)O)=N/OCCN(C)C)nc5ccccc53)C4)C[C@H](C1)C2.CCO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O.

What is the InChIKey of (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

The InChIKey is JMJYWJKPNXOPHT-TXAGRIQUSA-N. The full InChI is InChI=1S/C35H51N5O4.C34H49N5O4.C29H38N4O4/c1-23-16-24-18-25(17-23)20-28(19-24)39-26-8-6-9-27(39)22-29(21-26)40-32-11-5-4-10-30(32)36-34(35(40)43)31(12-13-33(41)42)37-44-15-7-14-38(2)3;1-22-15-23-17-24(16-22)19-27(18-23)38-25-7-6-8-26(38)21-28(20-25)39-31-10-5-4-9-29(31)35-33(34(39)42)30(11-12-32(40)41)36-43-14-13-37(2)3;1-2-37-31-27(29(35)36)26-28(34)33(25-12-4-3-11-24(25)30-26)23-16-20-9-6-10-21(17-23)32(20)22-14-18-7-5-8-19(13-18)15-22/h4-5,10-11,23-29H,6-9,12-22H2,1-3H3,(H,41,42);4-5,9-10,22-28H,6-8,11-21H2,1-3H3,(H,40,41);3-4,11-12,18-23H,2,5-10,13-17H2,1H3,(H,35,36)/b37-31+;36-30+;31-27-/t23?,24-,25+,26-,27+,28?,29?;22?,23-,24+,25-,26+,27?,28?;18-,19+,20-,21+,22?,23?.

What are the key properties of (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

(2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid has a molecular weight of 1704.27 g/mol, XLogP of 15.77, 27 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-ethoxyiminoacetic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[3-(dimethylamino)propoxyimino]-4-[4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid is sourced from PubChem (CID 172917755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).