ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate

C25H25BrN4O3 — CID 69237535

IUPACethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(Br)cc2c1Nc1cccc(Cn2ccnc2)c1CC
InChIInChI=1S/C25H25BrN4O3/c1-4-17-16(14-30-10-9-27-15-30)7-6-8-21(17)29-24-18-11-20(26)23(32-3)12-22(18)28-13-19(24)25(31)33-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,28,29)
InChIKeyXIBIUSPARSCISP-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.73
Rot. Bonds8

About ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate

ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate (PubChem CID 69237535) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate
PubChem CID69237535
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Nameethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(Br)cc2c1Nc1cccc(Cn2ccnc2)c1CC
InChIInChI=1S/C25H25BrN4O3/c1-4-17-16(14-30-10-9-27-15-30)7-6-8-21(17)29-24-18-11-20(26)23(32-3)12-22(18)28-13-19(24)25(31)33-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,28,29)
InChIKeyXIBIUSPARSCISP-UHFFFAOYSA-N
XLogP5.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate (CID 69237535) is ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OC)c(Br)cc2c1Nc1cccc(Cn2ccnc2)c1CC.
What is the InChIKey of ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate?
The InChIKey is XIBIUSPARSCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-4-17-16(14-30-10-9-27-15-30)7-6-8-21(17)29-24-18-11-20(26)23(32-3)12-22(18)28-13-19(24)25(31)33-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,28,29).
What are the key properties of ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate?
ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate has a molecular weight of 509.40 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-7-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 69237535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).