bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid

C44H50N4O14 — CID 163330836

About bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid

bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid (PubChem CID 163330836) has the molecular formula C44H50N4O14 and a molecular weight of 858.90 g/mol. Its IUPAC name is bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid.

Molecular Properties

• Compound Name: bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid
• PubChem CID: 163330836
• Molecular Formula: C44H50N4O14
• Molecular Weight: 858.90 g/mol
• Exact Mass: 858.33
• IUPAC Name: bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid
• SMILES: COc1ccc(CNCC2=NOC(Cc3cc(OC)c4c(c3)OCO4)C2)cc1.COc1ccc(CNCC2=NOC(Cc3cc(OC)c4c(c3)OCO4)C2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/2C21H24N2O5.C2H2O4/c2*1-24-17-5-3-14(4-6-17)11-22-12-16-10-18(28-23-16)7-15-8-19(25-2)21-20(9-15)26-13-27-21;3-1(4)2(5)6/h2*3-6,8-9,18,22H,7,10-13H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: MXULGEKKRHHFQE-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 215.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.90
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid?

The IUPAC name of bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid (CID 163330836) is bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid.

What is the SMILES notation for bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid?

The canonical SMILES for bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid is COc1ccc(CNCC2=NOC(Cc3cc(OC)c4c(c3)OCO4)C2)cc1.COc1ccc(CNCC2=NOC(Cc3cc(OC)c4c(c3)OCO4)C2)cc1.O=C(O)C(=O)O.

What is the InChIKey of bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid?

The InChIKey is MXULGEKKRHHFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24N2O5.C2H2O4/c2*1-24-17-5-3-14(4-6-17)11-22-12-16-10-18(28-23-16)7-15-8-19(25-2)21-20(9-15)26-13-27-21;3-1(4)2(5)6/h2*3-6,8-9,18,22H,7,10-13H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid?

bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid has a molecular weight of 858.90 g/mol, XLogP of 4.97, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid is sourced from PubChem (CID 163330836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).