ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride

C23H25Cl2N3O3 — CID 2790543

IUPACethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1ccc(N2CCOCC2)cc1.Cl
InChIInChI=1S/C23H24ClN3O3.ClH/c1-3-30-23(28)20-14-25-21-15(2)12-16(24)13-19(21)22(20)26-17-4-6-18(7-5-17)27-8-10-29-11-9-27;/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,26);1H
InChIKeyCUOHXCVQCBGDRQ-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.38
Rot. Bonds5

About ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride

ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride (PubChem CID 2790543) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride
PubChem CID2790543
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Nameethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1ccc(N2CCOCC2)cc1.Cl
InChIInChI=1S/C23H24ClN3O3.ClH/c1-3-30-23(28)20-14-25-21-15(2)12-16(24)13-19(21)22(20)26-17-4-6-18(7-5-17)27-8-10-29-11-9-27;/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,26);1H
InChIKeyCUOHXCVQCBGDRQ-UHFFFAOYSA-N
XLogP5.38
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride (CID 2790543) is ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride is CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1ccc(N2CCOCC2)cc1.Cl.
What is the InChIKey of ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride?
The InChIKey is CUOHXCVQCBGDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3.ClH/c1-3-30-23(28)20-14-25-21-15(2)12-16(24)13-19(21)22(20)26-17-4-6-18(7-5-17)27-8-10-29-11-9-27;/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,26);1H.
What are the key properties of ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride?
ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride has a molecular weight of 462.38 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-8-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 2790543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).