N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine

C27H31IN4O2 — CID 142219234

About N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine

N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine (PubChem CID 142219234) has the molecular formula C27H31IN4O2 and a molecular weight of 570.48 g/mol. Its IUPAC name is N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine
• PubChem CID: 142219234
• Molecular Formula: C27H31IN4O2
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.15
• IUPAC Name: N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine
• SMILES: COCCN1CCC(NCc2cc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\I)o2)CC1
• InChI: InChI=1S/C27H31IN4O2/c1-33-15-14-32-12-8-22(9-13-32)30-18-23-17-25(19-6-10-29-11-7-19)27(34-23)21-2-4-24-20(16-21)3-5-26(24)31-28/h2,4,6-7,10-11,16-17,22,30H,3,5,8-9,12-15,18H2,1H3/b31-26+
• InChIKey: CQNMUHWQMQJEAQ-GKPLWNPISA-N
• XLogP: 5.29
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine?

The IUPAC name of N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine (CID 142219234) is N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine.

What is the SMILES notation for N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine?

The canonical SMILES for N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine is COCCN1CCC(NCc2cc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\I)o2)CC1.

What is the InChIKey of N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine?

The InChIKey is CQNMUHWQMQJEAQ-GKPLWNPISA-N. The full InChI is InChI=1S/C27H31IN4O2/c1-33-15-14-32-12-8-22(9-13-32)30-18-23-17-25(19-6-10-29-11-7-19)27(34-23)21-2-4-24-20(16-21)3-5-26(24)31-28/h2,4,6-7,10-11,16-17,22,30H,3,5,8-9,12-15,18H2,1H3/b31-26+.

What are the key properties of N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine?

N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine has a molecular weight of 570.48 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(1E)-1-iodoimino-2,3-dihydroinden-5-yl]-4-pyridin-4-ylfuran-2-yl]methyl]-1-(2-methoxyethyl)piperidin-4-amine is sourced from PubChem (CID 142219234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).