2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide

C27H31N3O6 — CID 59614105

About 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide

2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 59614105) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
• PubChem CID: 59614105
• Molecular Formula: C27H31N3O6
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.22
• IUPAC Name: 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
• SMILES: CNCCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N(C)Cc3ccc(C)o3)c(O)cc1O)C2
• InChI: InChI=1S/C27H31N3O6/c1-17-5-7-21(36-17)16-29(3)26(33)22-12-23(25(32)13-24(22)31)27(34)30-14-18-6-8-20(11-19(18)15-30)35-10-4-9-28-2/h5-8,11-13,28,31-32H,4,9-10,14-16H2,1-3H3
• InChIKey: LRYMKIKEFWBCDF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide?

The IUPAC name of 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 59614105) is 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide.

What is the SMILES notation for 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide?

The canonical SMILES for 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide is CNCCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N(C)Cc3ccc(C)o3)c(O)cc1O)C2.

What is the InChIKey of 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide?

The InChIKey is LRYMKIKEFWBCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-17-5-7-21(36-17)16-29(3)26(33)22-12-23(25(32)13-24(22)31)27(34)30-14-18-6-8-20(11-19(18)15-30)35-10-4-9-28-2/h5-8,11-13,28,31-32H,4,9-10,14-16H2,1-3H3.

What are the key properties of 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide?

2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 493.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 59614105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).