2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

C30H42N4O4 — CID 90268207

IUPAC2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3CC[C@@H]2CCCC(C)(C)C2)c1=O
InChIInChI=1S/C30H42N4O4/c1-20(32-38-19-27(35)36)28-29(37)34(26-12-5-4-11-25(26)31-28)24-16-22-9-6-10-23(17-24)33(22)15-13-21-8-7-14-30(2,3)18-21/h4-5,11-12,21-24H,6-10,13-19H2,1-3H3,(H,35,36)/b32-20+/t21-,22-,23+,24?/m0/s1
InChIKeyHRCDPVQOUQXVBH-YYUYLFSNSA-N
MW522.69 g/mol
LogP5.39
Rot. Bonds8

About 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (PubChem CID 90268207) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
PubChem CID90268207
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Name2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3CC[C@@H]2CCCC(C)(C)C2)c1=O
InChIInChI=1S/C30H42N4O4/c1-20(32-38-19-27(35)36)28-29(37)34(26-12-5-4-11-25(26)31-28)24-16-22-9-6-10-23(17-24)33(22)15-13-21-8-7-14-30(2,3)18-21/h4-5,11-12,21-24H,6-10,13-19H2,1-3H3,(H,35,36)/b32-20+/t21-,22-,23+,24?/m0/s1
InChIKeyHRCDPVQOUQXVBH-YYUYLFSNSA-N
XLogP5.39
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.39
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-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (CID 90268207) is 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3CC[C@@H]2CCCC(C)(C)C2)c1=O.
What is the InChIKey of 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The InChIKey is HRCDPVQOUQXVBH-YYUYLFSNSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-20(32-38-19-27(35)36)28-29(37)34(26-12-5-4-11-25(26)31-28)24-16-22-9-6-10-23(17-24)33(22)15-13-21-8-7-14-30(2,3)18-21/h4-5,11-12,21-24H,6-10,13-19H2,1-3H3,(H,35,36)/b32-20+/t21-,22-,23+,24?/m0/s1.
What are the key properties of 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid has a molecular weight of 522.69 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-[(1S,5R)-9-[2-[(1R)-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 90268207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).