2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

C27H38N4O4 — CID 90268155

IUPAC2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1nc2ccccc2n(C2CCN([C@@H]3CCCCCC[C@@H](C)C3)CC2)c1=O
InChIInChI=1S/C27H38N4O4/c1-19-9-5-3-4-6-10-22(17-19)30-15-13-21(14-16-30)31-24-12-8-7-11-23(24)28-26(27(31)34)20(2)29-35-18-25(32)33/h7-8,11-12,19,21-22H,3-6,9-10,13-18H2,1-2H3,(H,32,33)/b29-20+/t19-,22-/m1/s1
InChIKeyDMUVVMQCVJKYJV-OOGBLEIGSA-N
MW482.63 g/mol
LogP4.61
Rot. Bonds6

About 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (PubChem CID 90268155) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
PubChem CID90268155
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1nc2ccccc2n(C2CCN([C@@H]3CCCCCC[C@@H](C)C3)CC2)c1=O
InChIInChI=1S/C27H38N4O4/c1-19-9-5-3-4-6-10-22(17-19)30-15-13-21(14-16-30)31-24-12-8-7-11-23(24)28-26(27(31)34)20(2)29-35-18-25(32)33/h7-8,11-12,19,21-22H,3-6,9-10,13-18H2,1-2H3,(H,32,33)/b29-20+/t19-,22-/m1/s1
InChIKeyDMUVVMQCVJKYJV-OOGBLEIGSA-N
XLogP4.61
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.61
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-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (CID 90268155) is 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)c1nc2ccccc2n(C2CCN([C@@H]3CCCCCC[C@@H](C)C3)CC2)c1=O.
What is the InChIKey of 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The InChIKey is DMUVVMQCVJKYJV-OOGBLEIGSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-19-9-5-3-4-6-10-22(17-19)30-15-13-21(14-16-30)31-24-12-8-7-11-23(24)28-26(27(31)34)20(2)29-35-18-25(32)33/h7-8,11-12,19,21-22H,3-6,9-10,13-18H2,1-2H3,(H,32,33)/b29-20+/t19-,22-/m1/s1.
What are the key properties of 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid has a molecular weight of 482.63 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 90268155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).