(4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid

C105H153N15O12 — CID 172936218

About (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid

(4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid (PubChem CID 172936218) has the molecular formula C105H153N15O12 and a molecular weight of 1817.47 g/mol. Its IUPAC name is (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(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: (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
• PubChem CID: 172936218
• Molecular Formula: C105H153N15O12
• Molecular Weight: 1817.47 g/mol
• Exact Mass: 1816.18
• IUPAC Name: (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
• SMILES: CC1CC2CC(C1)CC(N1C3CCCC1CC(n1c(=O)c(/C(CCC(=O)O)=N/OCCCN(C)C)nc4ccccc41)C3)C2.CC1CC2CC(C1)CC(N1C3CCCC1CC(n1c(=O)c(/C(CCC(=O)O)=N/OCCN(C)C)nc4ccccc41)C3)C2.CCN(CC)CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CC(C)CC(C3)C2)c1=O
• InChI: InChI=1S/C36H53N5O4.C35H51N5O4.C34H49N5O4/c1-4-39(5-2)15-16-45-38-32(13-14-34(42)43)35-36(44)41(33-12-7-6-11-31(33)37-35)30-22-27-9-8-10-28(23-30)40(27)29-20-25-17-24(3)18-26(19-25)21-29;1-23-16-24-18-25(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/h6-7,11-12,24-30H,4-5,8-10,13-23H2,1-3H3,(H,42,43);4-5,10-11,23-29H,6-9,12-22H2,1-3H3,(H,41,42);4-5,9-10,22-28H,6-8,11-21H2,1-3H3,(H,40,41)/b38-32+;37-31+;36-30+
• InChIKey: QUCARAHRAFKZBB-LYJJUBOESA-N
• XLogP: 17.12
• TPSA: 300.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.47
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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 (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(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 (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid (CID 172936218) is (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(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 (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(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 (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid is CC1CC2CC(C1)CC(N1C3CCCC1CC(n1c(=O)c(/C(CCC(=O)O)=N/OCCCN(C)C)nc4ccccc41)C3)C2.CC1CC2CC(C1)CC(N1C3CCCC1CC(n1c(=O)c(/C(CCC(=O)O)=N/OCCN(C)C)nc4ccccc41)C3)C2.CCN(CC)CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CC(C)CC(C3)C2)c1=O.

What is the InChIKey of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(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 QUCARAHRAFKZBB-LYJJUBOESA-N. The full InChI is InChI=1S/C36H53N5O4.C35H51N5O4.C34H49N5O4/c1-4-39(5-2)15-16-45-38-32(13-14-34(42)43)35-36(44)41(33-12-7-6-11-31(33)37-35)30-22-27-9-8-10-28(23-30)40(27)29-20-25-17-24(3)18-26(19-25)21-29;1-23-16-24-18-25(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/h6-7,11-12,24-30H,4-5,8-10,13-23H2,1-3H3,(H,42,43);4-5,10-11,23-29H,6-9,12-22H2,1-3H3,(H,41,42);4-5,9-10,22-28H,6-8,11-21H2,1-3H3,(H,40,41)/b38-32+;37-31+;36-30+.

What are the key properties of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

(4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(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 1817.47 g/mol, XLogP of 17.12, 33 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid;(4E)-4-[2-(dimethylamino)ethoxyimino]-4-[4-[9-(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-[9-(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 172936218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).