(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

C30H40N4O4 — CID 144657707

IUPAC(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
SMILESCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCC[C@@H](C3)C2)c1=O
InChIInChI=1S/C30H40N4O4/c1-38-32-26(12-13-28(35)36)29-30(37)34(27-11-3-2-10-25(27)31-29)24-17-21-8-5-9-22(18-24)33(21)23-15-19-6-4-7-20(14-19)16-23/h2-3,10-11,19-24H,4-9,12-18H2,1H3,(H,35,36)/b32-26+/t19-,20?,21-,22+,23?,24?/m0/s1
InChIKeyPSGHXKZMPIKGCR-YYJSCCECSA-N
MW520.67 g/mol
LogP5.14
Rot. Bonds7

About (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

(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 (PubChem CID 144657707) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144657707
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(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
SMILESCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCC[C@@H](C3)C2)c1=O
InChIInChI=1S/C30H40N4O4/c1-38-32-26(12-13-28(35)36)29-30(37)34(27-11-3-2-10-25(27)31-29)24-17-21-8-5-9-22(18-24)33(21)23-15-19-6-4-7-20(14-19)16-23/h2-3,10-11,19-24H,4-9,12-18H2,1H3,(H,35,36)/b32-26+/t19-,20?,21-,22+,23?,24?/m0/s1
InChIKeyPSGHXKZMPIKGCR-YYJSCCECSA-N
XLogP5.14
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.14
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCC[C@@H](C3)C2)c1=O.
What is the InChIKey of (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?
The InChIKey is PSGHXKZMPIKGCR-YYJSCCECSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-38-32-26(12-13-28(35)36)29-30(37)34(27-11-3-2-10-25(27)31-29)24-17-21-8-5-9-22(18-24)33(21)23-15-19-6-4-7-20(14-19)16-23/h2-3,10-11,19-24H,4-9,12-18H2,1H3,(H,35,36)/b32-26+/t19-,20?,21-,22+,23?,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.67 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144657707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).