2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid

C94H126N14O15 — CID 172944344

IUPAC2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid
SMILESCC(C)(O/N=C(\C(N)=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O)C(=O)O.COCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O.NC(=O)/C(=N\OCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C33H46N4O5.C31H41N5O5.C30H39N5O5/c1-41-15-16-42-35-29(13-14-31(38)39)32-33(40)37(30-12-5-4-11-28(30)34-32)27-20-24-9-6-10-25(21-27)36(24)26-18-22-7-2-3-8-23(17-22)19-26;1-31(2,30(39)40)41-34-26(28(32)37)27-29(38)36(25-12-4-3-11-24(25)33-27)23-16-20-9-6-10-21(17-23)35(20)22-14-18-7-5-8-19(13-18)15-22;31-29(38)27(33-40-17-26(36)37)28-30(39)35(25-11-4-3-10-24(25)32-28)23-15-20-8-5-9-21(16-23)34(20)22-13-18-6-1-2-7-19(12-18)14-22/h4-5,11-12,22-27H,2-3,6-10,13-21H2,1H3,(H,38,39);3-4,11-12,18-23H,5-10,13-17H2,1-2H3,(H2,32,37)(H,39,40);3-4,10-11,18-23H,1-2,5-9,12-17H2,(H2,31,38)(H,36,37)/b35-29+;34-26-;33-27-
InChIKeyCTUXGGJUWRIICV-VUUBBXBESA-N
MW1692.12 g/mol
LogP13.14
Rot. Bonds24

About 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid

2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid (PubChem CID 172944344) has the molecular formula C94H126N14O15 and a molecular weight of 1692.12 g/mol. Its IUPAC name is 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid.

Molecular Properties

Compound Name2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid
PubChem CID172944344
Molecular FormulaC94H126N14O15
Molecular Weight1692.12 g/mol
Exact Mass1690.95
IUPAC Name2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid
SMILESCC(C)(O/N=C(\C(N)=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O)C(=O)O.COCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O.NC(=O)/C(=N\OCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C33H46N4O5.C31H41N5O5.C30H39N5O5/c1-41-15-16-42-35-29(13-14-31(38)39)32-33(40)37(30-12-5-4-11-28(30)34-32)27-20-24-9-6-10-25(21-27)36(24)26-18-22-7-2-3-8-23(17-22)19-26;1-31(2,30(39)40)41-34-26(28(32)37)27-29(38)36(25-12-4-3-11-24(25)33-27)23-16-20-9-6-10-21(17-23)35(20)22-14-18-7-5-8-19(13-18)15-22;31-29(38)27(33-40-17-26(36)37)28-30(39)35(25-11-4-3-10-24(25)32-28)23-15-20-8-5-9-21(16-23)34(20)22-13-18-6-1-2-7-19(12-18)14-22/h4-5,11-12,22-27H,2-3,6-10,13-21H2,1H3,(H,38,39);3-4,11-12,18-23H,5-10,13-17H2,1-2H3,(H2,32,37)(H,39,40);3-4,10-11,18-23H,1-2,5-9,12-17H2,(H2,31,38)(H,36,37)/b35-29+;34-26-;33-27-
InChIKeyCTUXGGJUWRIICV-VUUBBXBESA-N
XLogP13.14
TPSA386.47 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.12
LogP ≤ 513.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

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'}

Analyze 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid?
The IUPAC name of 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid (CID 172944344) is 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid.
What is the SMILES notation for 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid?
The canonical SMILES for 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid is CC(C)(O/N=C(\C(N)=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O)C(=O)O.COCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O.NC(=O)/C(=N\OCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O.
What is the InChIKey of 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid?
The InChIKey is CTUXGGJUWRIICV-VUUBBXBESA-N. The full InChI is InChI=1S/C33H46N4O5.C31H41N5O5.C30H39N5O5/c1-41-15-16-42-35-29(13-14-31(38)39)32-33(40)37(30-12-5-4-11-28(30)34-32)27-20-24-9-6-10-25(21-27)36(24)26-18-22-7-2-3-8-23(17-22)19-26;1-31(2,30(39)40)41-34-26(28(32)37)27-29(38)36(25-12-4-3-11-24(25)33-27)23-16-20-9-6-10-21(17-23)35(20)22-14-18-7-5-8-19(13-18)15-22;31-29(38)27(33-40-17-26(36)37)28-30(39)35(25-11-4-3-10-24(25)32-28)23-15-20-8-5-9-21(16-23)34(20)22-13-18-6-1-2-7-19(12-18)14-22/h4-5,11-12,22-27H,2-3,6-10,13-21H2,1H3,(H,38,39);3-4,11-12,18-23H,5-10,13-17H2,1-2H3,(H2,32,37)(H,39,40);3-4,10-11,18-23H,1-2,5-9,12-17H2,(H2,31,38)(H,36,37)/b35-29+;34-26-;33-27-.
What are the key properties of 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid?
2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid has a molecular weight of 1692.12 g/mol, XLogP of 13.14, 24 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-amino-1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid;2-[(Z)-[2-amino-1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(4E)-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid is sourced from PubChem (CID 172944344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).