(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid

C23H31N5O4 — CID 144657738

IUPAC(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid
SMILESCC(C)C(CN)O/N=C(\C(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O
InChIInChI=1S/C23H31N5O4/c1-13(2)19(12-24)32-27-21(23(30)31)20-22(29)28(18-9-4-3-8-17(18)26-20)16-10-14-6-5-7-15(11-16)25-14/h3-4,8-9,13-16,19,25H,5-7,10-12,24H2,1-2H3,(H,30,31)/b27-21-
InChIKeyAHOPRYNIMMKQBX-MEFGMAGPSA-N
MW441.53 g/mol
LogP2.03
Rot. Bonds7

About (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid

(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid (PubChem CID 144657738) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid
PubChem CID144657738
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid
SMILESCC(C)C(CN)O/N=C(\C(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O
InChIInChI=1S/C23H31N5O4/c1-13(2)19(12-24)32-27-21(23(30)31)20-22(29)28(18-9-4-3-8-17(18)26-20)16-10-14-6-5-7-15(11-16)25-14/h3-4,8-9,13-16,19,25H,5-7,10-12,24H2,1-2H3,(H,30,31)/b27-21-
InChIKeyAHOPRYNIMMKQBX-MEFGMAGPSA-N
XLogP2.03
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde
CID 144657737
(2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid
CID 144657638
ethyl 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450913
(2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid
CID 90264606
(2Z)-2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid
CID 90264727
2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid
CID 123690371
4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane
CID 144657639
2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
CID 123674957
2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
CID 123333008
(2Z)-2-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264730
(2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264605
ethyl 4-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250841

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid?
The IUPAC name of (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid (CID 144657738) is (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid.
What is the SMILES notation for (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid?
The canonical SMILES for (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid is CC(C)C(CN)O/N=C(\C(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O.
What is the InChIKey of (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid?
The InChIKey is AHOPRYNIMMKQBX-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-13(2)19(12-24)32-27-21(23(30)31)20-22(29)28(18-9-4-3-8-17(18)26-20)16-10-14-6-5-7-15(11-16)25-14/h3-4,8-9,13-16,19,25H,5-7,10-12,24H2,1-2H3,(H,30,31)/b27-21-.
What are the key properties of (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid?
(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid is sourced from PubChem (CID 144657738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).