3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide

C33H38N6O4 — CID 90036414

About 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide (PubChem CID 90036414) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide.

Molecular Properties

• Compound Name: 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide
• PubChem CID: 90036414
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1nnc(-c2cc3ccccc3nc2OC)o1
• InChI: InChI=1S/C33H38N6O4/c1-4-23(40)14-7-6-8-17-27(35-30(41)19-20-39-28-18-12-11-16-26(28)34-29(39)5-2)33-38-37-32(43-33)24-21-22-13-9-10-15-25(22)36-31(24)42-3/h9-13,15-16,18,21,27H,4-8,14,17,19-20H2,1-3H3,(H,35,41)/t27-/m0/s1
• InChIKey: RVVNUFAYZYYWRA-MHZLTWQESA-N
• XLogP: 6.38
• TPSA: 125.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide?

The IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide (CID 90036414) is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide.

What is the SMILES notation for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide?

The canonical SMILES for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide is CCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1nnc(-c2cc3ccccc3nc2OC)o1.

What is the InChIKey of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide?

The InChIKey is RVVNUFAYZYYWRA-MHZLTWQESA-N. The full InChI is InChI=1S/C33H38N6O4/c1-4-23(40)14-7-6-8-17-27(35-30(41)19-20-39-28-18-12-11-16-26(28)34-29(39)5-2)33-38-37-32(43-33)24-21-22-13-9-10-15-25(22)36-31(24)42-3/h9-13,15-16,18,21,27H,4-8,14,17,19-20H2,1-3H3,(H,35,41)/t27-/m0/s1.

What are the key properties of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide?

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide has a molecular weight of 582.71 g/mol, XLogP of 6.38, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide is sourced from PubChem (CID 90036414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).