N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine

C25H26N2O5 — CID 146503168

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine (PubChem CID 146503168) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine
• PubChem CID: 146503168
• Molecular Formula: C25H26N2O5
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.18
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine
• SMILES: COc1ccc2nccc(/C=C/C3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1
• InChI: InChI=1S/C25H26N2O5/c1-28-20-4-5-22-21(13-20)18(8-9-26-22)3-7-25-31-15-19(16-32-25)27-14-17-2-6-23-24(12-17)30-11-10-29-23/h2-9,12-13,19,25,27H,10-11,14-16H2,1H3/b7-3+
• InChIKey: LIXBTHUHZBBZTH-XVNBXDOJSA-N
• XLogP: 3.56
• TPSA: 71.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine (CID 146503168) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine is COc1ccc2nccc(/C=C/C3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine?

The InChIKey is LIXBTHUHZBBZTH-XVNBXDOJSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-28-20-4-5-22-21(13-20)18(8-9-26-22)3-7-25-31-15-19(16-32-25)27-14-17-2-6-23-24(12-17)30-11-10-29-23/h2-9,12-13,19,25,27H,10-11,14-16H2,1H3/b7-3+.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine?

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine has a molecular weight of 434.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 146503168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).