(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid

C30H42N4O4 — CID 76901497

IUPAC(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
SMILESCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCC2)c1=O
InChIInChI=1S/C30H42N4O4/c1-38-32-26(17-18-28(35)36)29-30(37)34(27-16-9-8-15-25(27)31-29)24-19-22-13-10-14-23(20-24)33(22)21-11-6-4-2-3-5-7-12-21/h8-9,15-16,21-24H,2-7,10-14,17-20H2,1H3,(H,35,36)/b32-26+
InChIKeyASUJFJGLMJXLFJ-HMZBKAONSA-N
MW522.69 g/mol
LogP5.67
Rot. Bonds7

About (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid

(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid (PubChem CID 76901497) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
PubChem CID76901497
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Name(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
SMILESCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCC2)c1=O
InChIInChI=1S/C30H42N4O4/c1-38-32-26(17-18-28(35)36)29-30(37)34(27-16-9-8-15-25(27)31-29)24-19-22-13-10-14-23(20-24)33(22)21-11-6-4-2-3-5-7-12-21/h8-9,15-16,21-24H,2-7,10-14,17-20H2,1H3,(H,35,36)/b32-26+
InChIKeyASUJFJGLMJXLFJ-HMZBKAONSA-N
XLogP5.67
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4E)-4-[4-[(1R,5S)-9-[(5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 144657707
4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 123192399
(4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 172956015
(4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 90255239
4-[4-[(1S,5S)-9-[(6R)-8-bicyclo[4.3.1]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 90255240
(4E)-4-[4-[(1R,5S)-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 118097839
(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid
CID 76901684
(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid
CID 76901308
ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
CID 123931286
(4E)-4-ethoxyimino-4-[4-[(1R,5S)-9-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 118097847
ethyl 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
CID 123711252
ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
CID 90255238

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?
The IUPAC name of (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid (CID 76901497) is (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid is CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCC2)c1=O.
What is the InChIKey of (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?
The InChIKey is ASUJFJGLMJXLFJ-HMZBKAONSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-38-32-26(17-18-28(35)36)29-30(37)34(27-16-9-8-15-25(27)31-29)24-19-22-13-10-14-23(20-24)33(22)21-11-6-4-2-3-5-7-12-21/h8-9,15-16,21-24H,2-7,10-14,17-20H2,1H3,(H,35,36)/b32-26+.
What are the key properties of (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?
(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid has a molecular weight of 522.69 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid is sourced from PubChem (CID 76901497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).