[2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate

C30H45N5O5 — CID 15838542

IUPAC[2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(=O)Nc1ccc2nc(N3CCOCC3)c(N3CCOCC3)nc2c1
InChIInChI=1S/C30H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-28(37)40-23-27(36)31-24-12-13-25-26(22-24)33-30(35-16-20-39-21-17-35)29(32-25)34-14-18-38-19-15-34/h12-13,22H,2-11,14-21,23H2,1H3,(H,31,36)
InChIKeyDIGVFZUFKKPQQM-UHFFFAOYSA-N
MW555.72 g/mol
LogP4.71
Rot. Bonds15

About [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate

[2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate (PubChem CID 15838542) has the molecular formula C30H45N5O5 and a molecular weight of 555.72 g/mol. Its IUPAC name is [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate.

Molecular Properties

Compound Name[2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate
PubChem CID15838542
Molecular FormulaC30H45N5O5
Molecular Weight555.72 g/mol
Exact Mass555.34
IUPAC Name[2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(=O)Nc1ccc2nc(N3CCOCC3)c(N3CCOCC3)nc2c1
InChIInChI=1S/C30H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-28(37)40-23-27(36)31-24-12-13-25-26(22-24)33-30(35-16-20-39-21-17-35)29(32-25)34-14-18-38-19-15-34/h12-13,22H,2-11,14-21,23H2,1H3,(H,31,36)
InChIKeyDIGVFZUFKKPQQM-UHFFFAOYSA-N
XLogP4.71
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate?
The IUPAC name of [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate (CID 15838542) is [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate.
What is the SMILES notation for [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate?
The canonical SMILES for [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(=O)Nc1ccc2nc(N3CCOCC3)c(N3CCOCC3)nc2c1.
What is the InChIKey of [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate?
The InChIKey is DIGVFZUFKKPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-28(37)40-23-27(36)31-24-12-13-25-26(22-24)33-30(35-16-20-39-21-17-35)29(32-25)34-14-18-38-19-15-34/h12-13,22H,2-11,14-21,23H2,1H3,(H,31,36).
What are the key properties of [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate?
[2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate has a molecular weight of 555.72 g/mol, XLogP of 4.71, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate is sourced from PubChem (CID 15838542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).