2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

C29H38N4O4 — CID 123153333

IUPAC2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESCC(=NOCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O
InChIInChI=1S/C29H38N4O4/c1-18(31-37-17-27(34)35)28-29(36)33(26-9-5-4-8-25(26)30-28)24-15-21-10-11-22(16-24)32(21)23-13-19-6-2-3-7-20(12-19)14-23/h4-5,8-9,19-24H,2-3,6-7,10-17H2,1H3,(H,34,35)/t19-,20+,21-,22+,23?,24?
InChIKeyAVSZRYVECVXJEC-QVGYUHCVSA-N
MW506.65 g/mol
LogP4.75
Rot. Bonds6

About 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (PubChem CID 123153333) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
PubChem CID123153333
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESCC(=NOCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O
InChIInChI=1S/C29H38N4O4/c1-18(31-37-17-27(34)35)28-29(36)33(26-9-5-4-8-25(26)30-28)24-15-21-10-11-22(16-24)32(21)23-13-19-6-2-3-7-20(12-19)14-23/h4-5,8-9,19-24H,2-3,6-7,10-17H2,1H3,(H,34,35)/t19-,20+,21-,22+,23?,24?
InChIKeyAVSZRYVECVXJEC-QVGYUHCVSA-N
XLogP4.75
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.75
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (CID 123153333) is 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is CC(=NOCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O.
What is the InChIKey of 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The InChIKey is AVSZRYVECVXJEC-QVGYUHCVSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-18(31-37-17-27(34)35)28-29(36)33(26-9-5-4-8-25(26)30-28)24-15-21-10-11-22(16-24)32(21)23-13-19-6-2-3-7-20(12-19)14-23/h4-5,8-9,19-24H,2-3,6-7,10-17H2,1H3,(H,34,35)/t19-,20+,21-,22+,23?,24?.
What are the key properties of 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid has a molecular weight of 506.65 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 123153333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).