2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide

C34H40N4O3 — CID 176987684

About 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide

2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide (PubChem CID 176987684) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide.

Molecular Properties

• Compound Name: 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide
• PubChem CID: 176987684
• Molecular Formula: C34H40N4O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.31
• IUPAC Name: 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide
• SMILES: C=CCCCC(C(=O)NC)N(C=O)c1ccc(C2CCN(c3nc4cc(CC)ccc4o3)CC2)c2cccc(C)c12
• InChI: InChI=1S/C34H40N4O3/c1-5-7-8-12-30(33(40)35-4)38(22-39)29-15-14-26(27-11-9-10-23(3)32(27)29)25-17-19-37(20-18-25)34-36-28-21-24(6-2)13-16-31(28)41-34/h5,9-11,13-16,21-22,25,30H,1,6-8,12,17-20H2,2-4H3,(H,35,40)
• InChIKey: DHXAWHQZUBJCKY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide?

The IUPAC name of 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide (CID 176987684) is 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide.

What is the SMILES notation for 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide?

The canonical SMILES for 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide is C=CCCCC(C(=O)NC)N(C=O)c1ccc(C2CCN(c3nc4cc(CC)ccc4o3)CC2)c2cccc(C)c12.

What is the InChIKey of 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide?

The InChIKey is DHXAWHQZUBJCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-5-7-8-12-30(33(40)35-4)38(22-39)29-15-14-26(27-11-9-10-23(3)32(27)29)25-17-19-37(20-18-25)34-36-28-21-24(6-2)13-16-31(28)41-34/h5,9-11,13-16,21-22,25,30H,1,6-8,12,17-20H2,2-4H3,(H,35,40).

What are the key properties of 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide?

2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide has a molecular weight of 552.72 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide is sourced from PubChem (CID 176987684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).