3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide

C23H23ClN2O4 — CID 162652934

IUPAC3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide
SMILESCOc1ccc2nccc(CCC3OCC(NC(=O)c4cccc(Cl)c4)CO3)c2c1
InChIInChI=1S/C23H23ClN2O4/c1-28-19-6-7-21-20(12-19)15(9-10-25-21)5-8-22-29-13-18(14-30-22)26-23(27)16-3-2-4-17(24)11-16/h2-4,6-7,9-12,18,22H,5,8,13-14H2,1H3,(H,26,27)
InChIKeyNJYBFGSBBSLYJT-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.00
Rot. Bonds6

About 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide

3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide (PubChem CID 162652934) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide
PubChem CID162652934
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide
SMILESCOc1ccc2nccc(CCC3OCC(NC(=O)c4cccc(Cl)c4)CO3)c2c1
InChIInChI=1S/C23H23ClN2O4/c1-28-19-6-7-21-20(12-19)15(9-10-25-21)5-8-22-29-13-18(14-30-22)26-23(27)16-3-2-4-17(24)11-16/h2-4,6-7,9-12,18,22H,5,8,13-14H2,1H3,(H,26,27)
InChIKeyNJYBFGSBBSLYJT-UHFFFAOYSA-N
XLogP4.00
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide (CID 162652934) is 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide is COc1ccc2nccc(CCC3OCC(NC(=O)c4cccc(Cl)c4)CO3)c2c1.
What is the InChIKey of 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide?
The InChIKey is NJYBFGSBBSLYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-28-19-6-7-21-20(12-19)15(9-10-25-21)5-8-22-29-13-18(14-30-22)26-23(27)16-3-2-4-17(24)11-16/h2-4,6-7,9-12,18,22H,5,8,13-14H2,1H3,(H,26,27).
What are the key properties of 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide?
3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide has a molecular weight of 426.90 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide is sourced from PubChem (CID 162652934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).