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

C33H39N3O6 — CID 11444535

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

5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide (PubChem CID 11444535) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide
• PubChem CID: 11444535
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide
• SMILES: COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)NC1CC1
• InChI: InChI=1S/C33H39N3O6/c1-33(2,3)21-19-26(31(38)34-22-9-10-22)30(40-4)27(20-21)35-32(39)29(37)25-11-12-28(24-8-6-5-7-23(24)25)42-18-15-36-13-16-41-17-14-36/h5-8,11-12,19-20,22H,9-10,13-18H2,1-4H3,(H,34,38)(H,35,39)
• InChIKey: GCBLXOYMYLHGMF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide (CID 11444535) is 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide.

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

The canonical SMILES for 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide is COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)NC1CC1.

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

The InChIKey is GCBLXOYMYLHGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-33(2,3)21-19-26(31(38)34-22-9-10-22)30(40-4)27(20-21)35-32(39)29(37)25-11-12-28(24-8-6-5-7-23(24)25)42-18-15-36-13-16-41-17-14-36/h5-8,11-12,19-20,22H,9-10,13-18H2,1-4H3,(H,34,38)(H,35,39).

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

5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide has a molecular weight of 573.69 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]benzamide is sourced from PubChem (CID 11444535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).