N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide

C31H28N4O5 — CID 173154715

About N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide

N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide (PubChem CID 173154715) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide
• PubChem CID: 173154715
• Molecular Formula: C31H28N4O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide
• SMILES: CCC(=O)Nc1cccc(-c2cc(-c3ccc(OC)cc3OCOC)nc(NC(=O)c3ccccc3)c2C#N)c1
• InChI: InChI=1S/C31H28N4O5/c1-4-29(36)33-22-12-8-11-21(15-22)25-17-27(24-14-13-23(39-3)16-28(24)40-19-38-2)34-30(26(25)18-32)35-31(37)20-9-6-5-7-10-20/h5-17H,4,19H2,1-3H3,(H,33,36)(H,34,35,37)
• InChIKey: OTGPOQKDKZDJOM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide?

The IUPAC name of N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide (CID 173154715) is N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide.

What is the SMILES notation for N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide?

The canonical SMILES for N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide is CCC(=O)Nc1cccc(-c2cc(-c3ccc(OC)cc3OCOC)nc(NC(=O)c3ccccc3)c2C#N)c1.

What is the InChIKey of N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide?

The InChIKey is OTGPOQKDKZDJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-4-29(36)33-22-12-8-11-21(15-22)25-17-27(24-14-13-23(39-3)16-28(24)40-19-38-2)34-30(26(25)18-32)35-31(37)20-9-6-5-7-10-20/h5-17H,4,19H2,1-3H3,(H,33,36)(H,34,35,37).

What are the key properties of N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide?

N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide has a molecular weight of 536.59 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-[4-methoxy-2-(methoxymethoxy)phenyl]-4-[3-(propanoylamino)phenyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 173154715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).