ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride

C21H30ClN3O4 — CID 16804582

IUPACethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc2ccc(OCC)cc2c1NCCCN1CCOCC1.Cl
InChIInChI=1S/C21H29N3O4.ClH/c1-3-27-16-6-7-19-17(14-16)20(18(15-23-19)21(25)28-4-2)22-8-5-9-24-10-12-26-13-11-24;/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,22,23);1H
InChIKeyYZLYHOCHYHLKAZ-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.37
Rot. Bonds9

About ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride

ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride (PubChem CID 16804582) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride
PubChem CID16804582
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Nameethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc2ccc(OCC)cc2c1NCCCN1CCOCC1.Cl
InChIInChI=1S/C21H29N3O4.ClH/c1-3-27-16-6-7-19-17(14-16)20(18(15-23-19)21(25)28-4-2)22-8-5-9-24-10-12-26-13-11-24;/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,22,23);1H
InChIKeyYZLYHOCHYHLKAZ-UHFFFAOYSA-N
XLogP3.37
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride (CID 16804582) is ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride is CCOC(=O)c1cnc2ccc(OCC)cc2c1NCCCN1CCOCC1.Cl.
What is the InChIKey of ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride?
The InChIKey is YZLYHOCHYHLKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.ClH/c1-3-27-16-6-7-19-17(14-16)20(18(15-23-19)21(25)28-4-2)22-8-5-9-24-10-12-26-13-11-24;/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,22,23);1H.
What are the key properties of ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride?
ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethoxy-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 16804582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).