ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride

C19H24Cl3N3O3 — CID 2790720

IUPACethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCCN1CCOCC1.Cl
InChIInChI=1S/C19H23Cl2N3O3.ClH/c1-2-27-19(25)14-12-23-18-13(4-5-15(20)16(18)21)17(14)22-6-3-7-24-8-10-26-11-9-24;/h4-5,12H,2-3,6-11H2,1H3,(H,22,23);1H
InChIKeySWFNVKUDNQUXKD-UHFFFAOYSA-N
MW448.78 g/mol
LogP4.27
Rot. Bonds7

About ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride

ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride (PubChem CID 2790720) has the molecular formula C19H24Cl3N3O3 and a molecular weight of 448.78 g/mol. Its IUPAC name is ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride
PubChem CID2790720
Molecular FormulaC19H24Cl3N3O3
Molecular Weight448.78 g/mol
Exact Mass447.09
IUPAC Nameethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCCN1CCOCC1.Cl
InChIInChI=1S/C19H23Cl2N3O3.ClH/c1-2-27-19(25)14-12-23-18-13(4-5-15(20)16(18)21)17(14)22-6-3-7-24-8-10-26-11-9-24;/h4-5,12H,2-3,6-11H2,1H3,(H,22,23);1H
InChIKeySWFNVKUDNQUXKD-UHFFFAOYSA-N
XLogP4.27
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.78
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride (CID 2790720) is ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride is CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCCN1CCOCC1.Cl.
What is the InChIKey of ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride?
The InChIKey is SWFNVKUDNQUXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3.ClH/c1-2-27-19(25)14-12-23-18-13(4-5-15(20)16(18)21)17(14)22-6-3-7-24-8-10-26-11-9-24;/h4-5,12H,2-3,6-11H2,1H3,(H,22,23);1H.
What are the key properties of ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride?
ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride has a molecular weight of 448.78 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dichloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 2790720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).