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

C29H35N3O6 — CID 59614069

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

5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 59614069) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
• PubChem CID: 59614069
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: 5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
• SMILES: CCN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N(C)Cc3ccc(C)o3)c(O)cc1O)C2
• InChI: InChI=1S/C29H35N3O6/c1-5-30(3)11-6-12-37-22-10-8-20-16-32(17-21(20)13-22)29(36)25-14-24(26(33)15-27(25)34)28(35)31(4)18-23-9-7-19(2)38-23/h7-10,13-15,33-34H,5-6,11-12,16-18H2,1-4H3
• InChIKey: NXUYCFSPFYRSMN-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
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 5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?

The IUPAC name of 5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 59614069) is 5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide.

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

The canonical SMILES for 5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide is CCN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N(C)Cc3ccc(C)o3)c(O)cc1O)C2.

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

The InChIKey is NXUYCFSPFYRSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-5-30(3)11-6-12-37-22-10-8-20-16-32(17-21(20)13-22)29(36)25-14-24(26(33)15-27(25)34)28(35)31(4)18-23-9-7-19(2)38-23/h7-10,13-15,33-34H,5-6,11-12,16-18H2,1-4H3.

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

5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 521.61 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 59614069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).