5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide

C35H38N4O6 — CID 52934942

About 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide

5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide (PubChem CID 52934942) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide
• PubChem CID: 52934942
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide
• SMILES: COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)Nc1ccccn1
• InChI: InChI=1S/C35H38N4O6/c1-35(2,3)23-21-27(33(41)38-30-11-7-8-14-36-30)32(43-4)28(22-23)37-34(42)31(40)26-12-13-29(25-10-6-5-9-24(25)26)45-20-17-39-15-18-44-19-16-39/h5-14,21-22H,15-20H2,1-4H3,(H,37,42)(H,36,38,41)
• InChIKey: JEDCYYXEEUPWRJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide?

The IUPAC name of 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide (CID 52934942) is 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide is COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)Nc1ccccn1.

What is the InChIKey of 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide?

The InChIKey is JEDCYYXEEUPWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-35(2,3)23-21-27(33(41)38-30-11-7-8-14-36-30)32(43-4)28(22-23)37-34(42)31(40)26-12-13-29(25-10-6-5-9-24(25)26)45-20-17-39-15-18-44-19-16-39/h5-14,21-22H,15-20H2,1-4H3,(H,37,42)(H,36,38,41).

What are the key properties of 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide?

5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide has a molecular weight of 610.71 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 52934942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).