N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C22H29IN4O2 — CID 109442040

About N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 109442040) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 109442040
• Molecular Formula: C22H29IN4O2
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.13
• IUPAC Name: N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CC2CCCCC2C1.I
• InChI: InChI=1S/C22H28N4O2.HI/c1-23-22(26-14-17-7-2-3-8-18(17)15-26)24-13-16-6-4-9-19(12-16)25-21(27)20-10-5-11-28-20;/h4-6,9-12,17-18H,2-3,7-8,13-15H2,1H3,(H,23,24)(H,25,27);1H
• InChIKey: FQWYSSXKBCGHMD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 109442040) is N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CC2CCCCC2C1.I.

What is the InChIKey of N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is FQWYSSXKBCGHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-23-22(26-14-17-7-2-3-8-18(17)15-26)24-13-16-6-4-9-19(12-16)25-21(27)20-10-5-11-28-20;/h4-6,9-12,17-18H,2-3,7-8,13-15H2,1H3,(H,23,24)(H,25,27);1H.

What are the key properties of N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 109442040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).