N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide

C30H35N3O6 — CID 59614130

About N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide

N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide (PubChem CID 59614130) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide
• PubChem CID: 59614130
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide
• SMILES: CN(Cc1ccco1)C(=O)c1cc(C(=O)N2Cc3ccc(OCCCN4CCCCC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C30H35N3O6/c1-31(20-24-7-5-13-39-24)29(36)25-16-26(28(35)17-27(25)34)30(37)33-18-21-8-9-23(15-22(21)19-33)38-14-6-12-32-10-3-2-4-11-32/h5,7-9,13,15-17,34-35H,2-4,6,10-12,14,18-20H2,1H3
• InChIKey: NVWKXFYLFLKCGQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.37
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 N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide?

The IUPAC name of N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide (CID 59614130) is N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide is CN(Cc1ccco1)C(=O)c1cc(C(=O)N2Cc3ccc(OCCCN4CCCCC4)cc3C2)c(O)cc1O.

What is the InChIKey of N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide?

The InChIKey is NVWKXFYLFLKCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-31(20-24-7-5-13-39-24)29(36)25-16-26(28(35)17-27(25)34)30(37)33-18-21-8-9-23(15-22(21)19-33)38-14-6-12-32-10-3-2-4-11-32/h5,7-9,13,15-17,34-35H,2-4,6,10-12,14,18-20H2,1H3.

What are the key properties of N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide?

N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide has a molecular weight of 533.63 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide is sourced from PubChem (CID 59614130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).