(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one

C₃₁H₃₁N₃O — CID 139069206

About (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one

(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one (PubChem CID 139069206) has the molecular formula C₃₁H₃₁N₃O and a molecular weight of 461.61 g/mol. Its IUPAC name is (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one.

Molecular Properties

• Compound Name: (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one
• PubChem CID: 139069206
• Molecular Formula: C₃₁H₃₁N₃O
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.25
• IUPAC Name: (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one
• SMILES: N/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C31H31N3O/c32-28(21-29-18-10-11-19-33-29)22-31(35)30(20-25-12-4-1-5-13-25)34(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h1-19,22,30H,20-21,23-24,32H2/b28-22-/t30-/m0/s1
• InChIKey: IGTIYVPMHWLKRG-UGDULNSISA-N
• XLogP: 5.35
• TPSA: 59.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
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 (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one?

The IUPAC name of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one (CID 139069206) is (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one.

What is the SMILES notation for (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one?

The canonical SMILES for (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one is N/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccn1.

What is the InChIKey of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one?

The InChIKey is IGTIYVPMHWLKRG-UGDULNSISA-N. The full InChI is InChI=1S/C31H31N3O/c32-28(21-29-18-10-11-19-33-29)22-31(35)30(20-25-12-4-1-5-13-25)34(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h1-19,22,30H,20-21,23-24,32H2/b28-22-/t30-/m0/s1.

What are the key properties of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one?

(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one has a molecular weight of 461.61 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one is sourced from PubChem (CID 139069206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139069206 — identifiers, structure, computed properties (public domain)

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