N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide

C27H26N4O2 — CID 171147715

About N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide

N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide (PubChem CID 171147715) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 171147715
• Molecular Formula: C27H26N4O2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.21
• IUPAC Name: N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)NCC1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1
• InChI: InChI=1S/C27H26N4O2/c32-24(15-12-19-6-2-1-3-7-19)29-18-20-10-13-22(14-11-20)26-30-31-27(33-26)25-23-9-5-4-8-21(23)16-17-28-25/h1-9,12,15-17,20,22H,10-11,13-14,18H2,(H,29,32)
• InChIKey: ZGKKQRINKCBVQG-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide (CID 171147715) is N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NCC1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1.

What is the InChIKey of N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide?

The InChIKey is ZGKKQRINKCBVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-24(15-12-19-6-2-1-3-7-19)29-18-20-10-13-22(14-11-20)26-30-31-27(33-26)25-23-9-5-4-8-21(23)16-17-28-25/h1-9,12,15-17,20,22H,10-11,13-14,18H2,(H,29,32).

What are the key properties of N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide?

N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171147715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).