(4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid

C37H57N5O4 — CID 118098202

IUPAC(4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
SMILESCCN(CC)CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H](C)CC(C)C[C@H](C)C2)c1=O
InChIInChI=1S/C37H57N5O4/c1-6-40(7-2)17-18-46-39-33(15-16-35(43)44)36-37(45)42(34-14-9-8-13-32(34)38-36)31-23-28-11-10-12-29(24-31)41(28)30-21-26(4)19-25(3)20-27(5)22-30/h8-9,13-14,25-31H,6-7,10-12,15-24H2,1-5H3,(H,43,44)/b39-33+/t25?,26-,27+,28-,29+,30?,31?
InChIKeyNVQYEODKGHWUIL-ULQWLHHZSA-N
MW635.89 g/mol
LogP6.73
Rot. Bonds12

About (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid

(4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid (PubChem CID 118098202) has the molecular formula C37H57N5O4 and a molecular weight of 635.89 g/mol. Its IUPAC name is (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid.

Molecular Properties

Compound Name(4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
PubChem CID118098202
Molecular FormulaC37H57N5O4
Molecular Weight635.89 g/mol
Exact Mass635.44
IUPAC Name(4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
SMILESCCN(CC)CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H](C)CC(C)C[C@H](C)C2)c1=O
InChIInChI=1S/C37H57N5O4/c1-6-40(7-2)17-18-46-39-33(15-16-35(43)44)36-37(45)42(34-14-9-8-13-32(34)38-36)31-23-28-11-10-12-29(24-31)41(28)30-21-26(4)19-25(3)20-27(5)22-30/h8-9,13-14,25-31H,6-7,10-12,15-24H2,1-5H3,(H,43,44)/b39-33+/t25?,26-,27+,28-,29+,30?,31?
InChIKeyNVQYEODKGHWUIL-ULQWLHHZSA-N
XLogP6.73
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.89
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
CID 76902264
(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
(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
(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
(4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid
CID 144657753
(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
(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 76901497
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The IUPAC name of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid (CID 118098202) is (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid.
What is the SMILES notation for (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The canonical SMILES for (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid is CCN(CC)CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H](C)CC(C)C[C@H](C)C2)c1=O.
What is the InChIKey of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The InChIKey is NVQYEODKGHWUIL-ULQWLHHZSA-N. The full InChI is InChI=1S/C37H57N5O4/c1-6-40(7-2)17-18-46-39-33(15-16-35(43)44)36-37(45)42(34-14-9-8-13-32(34)38-36)31-23-28-11-10-12-29(24-31)41(28)30-21-26(4)19-25(3)20-27(5)22-30/h8-9,13-14,25-31H,6-7,10-12,15-24H2,1-5H3,(H,43,44)/b39-33+/t25?,26-,27+,28-,29+,30?,31?.
What are the key properties of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
(4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid has a molecular weight of 635.89 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid is sourced from PubChem (CID 118098202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).