diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate

C22H29N3O5 — CID 2791878

IUPACdiethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCN3CCOCC3)c2c1
InChIInChI=1S/C22H29N3O5/c1-3-29-21(26)16-6-7-19-17(14-16)20(18(15-24-19)22(27)30-4-2)23-8-5-9-25-10-12-28-13-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,23,24)
InChIKeyBJJUFVHGCKETRY-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.72
Rot. Bonds9

About diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate

diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate (PubChem CID 2791878) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate
PubChem CID2791878
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namediethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCN3CCOCC3)c2c1
InChIInChI=1S/C22H29N3O5/c1-3-29-21(26)16-6-7-19-17(14-16)20(18(15-24-19)22(27)30-4-2)23-8-5-9-25-10-12-28-13-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,23,24)
InChIKeyBJJUFVHGCKETRY-UHFFFAOYSA-N
XLogP2.72
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate (CID 2791878) is diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate is CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCN3CCOCC3)c2c1.
What is the InChIKey of diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate?
The InChIKey is BJJUFVHGCKETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-3-29-21(26)16-6-7-19-17(14-16)20(18(15-24-19)22(27)30-4-2)23-8-5-9-25-10-12-28-13-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,23,24).
What are the key properties of diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate?
diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 2791878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).