ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate

C27H20Cl2N4O3 — CID 19592765

IUPACethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1Cn1cnc2ccccc21
InChIInChI=1S/C27H20Cl2N4O3/c1-2-36-27(35)17-13-30-25-16(18(17)14-33-15-31-21-10-3-4-12-23(21)33)7-5-11-22(25)32-26(34)24-19(28)8-6-9-20(24)29/h3-13,15H,2,14H2,1H3,(H,32,34)
InChIKeyGZXUGNWJTOTUBL-UHFFFAOYSA-N
MW519.39 g/mol
LogP6.37
Rot. Bonds6

About ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate

ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate (PubChem CID 19592765) has the molecular formula C27H20Cl2N4O3 and a molecular weight of 519.39 g/mol. Its IUPAC name is ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate
PubChem CID19592765
Molecular FormulaC27H20Cl2N4O3
Molecular Weight519.39 g/mol
Exact Mass518.09
IUPAC Nameethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1Cn1cnc2ccccc21
InChIInChI=1S/C27H20Cl2N4O3/c1-2-36-27(35)17-13-30-25-16(18(17)14-33-15-31-21-10-3-4-12-23(21)33)7-5-11-22(25)32-26(34)24-19(28)8-6-9-20(24)29/h3-13,15H,2,14H2,1H3,(H,32,34)
InChIKeyGZXUGNWJTOTUBL-UHFFFAOYSA-N
XLogP6.37
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.39
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate (CID 19592765) is ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1Cn1cnc2ccccc21.
What is the InChIKey of ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate?
The InChIKey is GZXUGNWJTOTUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O3/c1-2-36-27(35)17-13-30-25-16(18(17)14-33-15-31-21-10-3-4-12-23(21)33)7-5-11-22(25)32-26(34)24-19(28)8-6-9-20(24)29/h3-13,15H,2,14H2,1H3,(H,32,34).
What are the key properties of ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate?
ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate has a molecular weight of 519.39 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzimidazol-1-ylmethyl)-8-[(2,6-dichlorobenzoyl)amino]quinoline-3-carboxylate is sourced from PubChem (CID 19592765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).