2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid

C32H43N5O5 — CID 123370025

IUPAC2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid
SMILESCNC(=O)CCC(=NOCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O
InChIInChI=1S/C32H43N5O5/c1-33-29(38)13-12-27(35-42-19-30(39)40)31-32(41)37(28-11-3-2-10-26(28)34-31)25-17-22-8-5-9-23(18-25)36(22)24-15-20-6-4-7-21(14-20)16-24/h2-3,10-11,20-25H,4-9,12-19H2,1H3,(H,33,38)(H,39,40)/t20-,21+,22-,23+,24?,25?
InChIKeyPSFFPBRSQRHUCF-GEVDVRMCSA-N
MW577.73 g/mol
LogP4.25
Rot. Bonds9

About 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid

2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid (PubChem CID 123370025) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid
PubChem CID123370025
Molecular FormulaC32H43N5O5
Molecular Weight577.73 g/mol
Exact Mass577.33
IUPAC Name2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid
SMILESCNC(=O)CCC(=NOCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O
InChIInChI=1S/C32H43N5O5/c1-33-29(38)13-12-27(35-42-19-30(39)40)31-32(41)37(28-11-3-2-10-26(28)34-31)25-17-22-8-5-9-23(18-25)36(22)24-15-20-6-4-7-21(14-20)16-24/h2-3,10-11,20-25H,4-9,12-19H2,1H3,(H,33,38)(H,39,40)/t20-,21+,22-,23+,24?,25?
InChIKeyPSFFPBRSQRHUCF-GEVDVRMCSA-N
XLogP4.25
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 54.25
H-Bond Donors ≤ 52
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 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid (CID 123370025) is 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid is CNC(=O)CCC(=NOCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O.
What is the InChIKey of 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid?
The InChIKey is PSFFPBRSQRHUCF-GEVDVRMCSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-33-29(38)13-12-27(35-42-19-30(39)40)31-32(41)37(28-11-3-2-10-26(28)34-31)25-17-22-8-5-9-23(18-25)36(22)24-15-20-6-4-7-21(14-20)16-24/h2-3,10-11,20-25H,4-9,12-19H2,1H3,(H,33,38)(H,39,40)/t20-,21+,22-,23+,24?,25?.
What are the key properties of 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid?
2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid has a molecular weight of 577.73 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(methylamino)-4-oxobutylidene]amino]oxyacetic acid is sourced from PubChem (CID 123370025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).