(E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

C33H37N5O3 — CID 87480582

About (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 87480582) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• PubChem CID: 87480582
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2C[C@@H]3C[C@H]2CO3)C(=O)Nc2ccc(C3CC3)cc2)cc1
• InChI: InChI=1S/C33H37N5O3/c34-29-3-1-2-4-30(29)37-31(39)16-7-22-5-8-25(9-6-22)32(35-17-18-38-20-28-19-27(38)21-41-28)33(40)36-26-14-12-24(13-15-26)23-10-11-23/h1-9,12-16,23,27-28,32,35H,10-11,17-21,34H2,(H,36,40)(H,37,39)/b16-7+/t27-,28-,32?/m0/s1
• InChIKey: BZYMOXJWANTSDD-RMETYRDBSA-N
• XLogP: 4.54
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (CID 87480582) is (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2C[C@@H]3C[C@H]2CO3)C(=O)Nc2ccc(C3CC3)cc2)cc1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The InChIKey is BZYMOXJWANTSDD-RMETYRDBSA-N. The full InChI is InChI=1S/C33H37N5O3/c34-29-3-1-2-4-30(29)37-31(39)16-7-22-5-8-25(9-6-22)32(35-17-18-38-20-28-19-27(38)21-41-28)33(40)36-26-14-12-24(13-15-26)23-10-11-23/h1-9,12-16,23,27-28,32,35H,10-11,17-21,34H2,(H,36,40)(H,37,39)/b16-7+/t27-,28-,32?/m0/s1.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 551.69 g/mol, XLogP of 4.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 87480582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).