(E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

C24H28N4O2 — CID 162501658

About (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 162501658) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 162501658
• Molecular Formula: C24H28N4O2
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.22
• IUPAC Name: (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: CNC(=O)C(c1ccccc1)N1C[C@@H]2C(CCNC(=O)/C=C/c3cccnc3)[C@@H]2C1
• InChI: InChI=1S/C24H28N4O2/c1-25-24(30)23(18-7-3-2-4-8-18)28-15-20-19(21(20)16-28)11-13-27-22(29)10-9-17-6-5-12-26-14-17/h2-10,12,14,19-21,23H,11,13,15-16H2,1H3,(H,25,30)(H,27,29)/b10-9+/t19?,20-,21+,23?
• InChIKey: SKEYPPNJNPAQCF-VWIWBFRUSA-N
• XLogP: 2.27
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 162501658) is (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is CNC(=O)C(c1ccccc1)N1C[C@@H]2C(CCNC(=O)/C=C/c3cccnc3)[C@@H]2C1.

What is the InChIKey of (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is SKEYPPNJNPAQCF-VWIWBFRUSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-25-24(30)23(18-7-3-2-4-8-18)28-15-20-19(21(20)16-28)11-13-27-22(29)10-9-17-6-5-12-26-14-17/h2-10,12,14,19-21,23H,11,13,15-16H2,1H3,(H,25,30)(H,27,29)/b10-9+/t19?,20-,21+,23?.

What are the key properties of (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 404.51 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 162501658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).