[(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

C28H28N4O5 — CID 23864551

About [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

[(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23864551) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23864551
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
• SMILES: COc1ccc([C@H](CCC/C=C/C(=O)Nc2ccccc2N)OC(=O)Nc2ccc(C#N)cc2)cc1O
• InChI: InChI=1S/C28H28N4O5/c1-36-26-16-13-20(17-24(26)33)25(37-28(35)31-21-14-11-19(18-29)12-15-21)9-3-2-4-10-27(34)32-23-8-6-5-7-22(23)30/h4-8,10-17,25,33H,2-3,9,30H2,1H3,(H,31,35)(H,32,34)/b10-4+/t25-/m0/s1
• InChIKey: FIZFTCWFJOESEL-XBTWIQQKSA-N
• XLogP: 5.51
• TPSA: 146.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23864551) is [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

What is the SMILES notation for [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

The canonical SMILES for [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is COc1ccc([C@H](CCC/C=C/C(=O)Nc2ccccc2N)OC(=O)Nc2ccc(C#N)cc2)cc1O.

What is the InChIKey of [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

The InChIKey is FIZFTCWFJOESEL-XBTWIQQKSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-36-26-16-13-20(17-24(26)33)25(37-28(35)31-21-14-11-19(18-29)12-15-21)9-3-2-4-10-27(34)32-23-8-6-5-7-22(23)30/h4-8,10-17,25,33H,2-3,9,30H2,1H3,(H,31,35)(H,32,34)/b10-4+/t25-/m0/s1.

What are the key properties of [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

[(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 500.56 g/mol, XLogP of 5.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23864551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).