3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide

C23H22N2O5 — CID 90579692

IUPAC3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
SMILESCOc1cc(C(=O)NCC#CCOc2cccc3cccnc23)cc(OC)c1OC
InChIInChI=1S/C23H22N2O5/c1-27-19-14-17(15-20(28-2)22(19)29-3)23(26)25-11-4-5-13-30-18-10-6-8-16-9-7-12-24-21(16)18/h6-10,12,14-15H,11,13H2,1-3H3,(H,25,26)
InChIKeyHJUZXTUAGGZDBT-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.07
Rot. Bonds7

About 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide

3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide (PubChem CID 90579692) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
PubChem CID90579692
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
SMILESCOc1cc(C(=O)NCC#CCOc2cccc3cccnc23)cc(OC)c1OC
InChIInChI=1S/C23H22N2O5/c1-27-19-14-17(15-20(28-2)22(19)29-3)23(26)25-11-4-5-13-30-18-10-6-8-16-9-7-12-24-21(16)18/h6-10,12,14-15H,11,13H2,1-3H3,(H,25,26)
InChIKeyHJUZXTUAGGZDBT-UHFFFAOYSA-N
XLogP3.07
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
CID 90579722
4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579786
2-chloro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579697
2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579752
1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea
CID 90579893
N-(4-quinolin-8-yloxybut-2-ynyl)pentanamide
CID 90579647
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
5-(furan-2-yl)-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-3-carboxamide
CID 90579599
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90579896
4-phenyl-N-(4-quinolin-8-yloxybut-2-ynyl)butanamide
CID 90579761
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
1-ethyl-7-methyl-4-oxo-N-(4-quinolin-8-yloxybut-2-ynyl)-1,8-naphthyridine-3-carboxamide
CID 90579806

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide (CID 90579692) is 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide is COc1cc(C(=O)NCC#CCOc2cccc3cccnc23)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide?
The InChIKey is HJUZXTUAGGZDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-27-19-14-17(15-20(28-2)22(19)29-3)23(26)25-11-4-5-13-30-18-10-6-8-16-9-7-12-24-21(16)18/h6-10,12,14-15H,11,13H2,1-3H3,(H,25,26).
What are the key properties of 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide?
3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide has a molecular weight of 406.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide is sourced from PubChem (CID 90579692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).