ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate

C24H28N4O3 — CID 1272562

IUPACethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-4-31-24(29)21-16-25-22-10-9-19(30-3)15-20(22)23(21)26-17-5-7-18(8-6-17)28-13-11-27(2)12-14-28/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,26)
InChIKeyWCDCWOPXWWVJBQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.92
Rot. Bonds6

About ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate

ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate (PubChem CID 1272562) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate
PubChem CID1272562
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nameethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-4-31-24(29)21-16-25-22-10-9-19(30-3)15-20(22)23(21)26-17-5-7-18(8-6-17)28-13-11-27(2)12-14-28/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,26)
InChIKeyWCDCWOPXWWVJBQ-UHFFFAOYSA-N
XLogP3.92
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate (CID 1272562) is ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate?
The InChIKey is WCDCWOPXWWVJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-31-24(29)21-16-25-22-10-9-19(30-3)15-20(22)23(21)26-17-5-7-18(8-6-17)28-13-11-27(2)12-14-28/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,26).
What are the key properties of ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate?
ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 1272562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).