2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide

C29H36N6O5 — CID 146317134

About 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide

2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide (PubChem CID 146317134) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide
• PubChem CID: 146317134
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide
• SMILES: CCn1ccc2cc(-c3cnc([C@H](CCCCCC(=O)c4ccon4)NC(=O)CN(C)C)[nH]3)c(OC)cc2c1=O
• InChI: InChI=1S/C29H36N6O5/c1-5-35-13-11-19-15-21(26(39-4)16-20(19)29(35)38)24-17-30-28(32-24)23(31-27(37)18-34(2)3)9-7-6-8-10-25(36)22-12-14-40-33-22/h11-17,23H,5-10,18H2,1-4H3,(H,30,32)(H,31,37)/t23-/m0/s1
• InChIKey: UIJXCTOJQYUIPT-QHCPKHFHSA-N
• XLogP: 3.96
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide (CID 146317134) is 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide is CCn1ccc2cc(-c3cnc([C@H](CCCCCC(=O)c4ccon4)NC(=O)CN(C)C)[nH]3)c(OC)cc2c1=O.

What is the InChIKey of 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide?

The InChIKey is UIJXCTOJQYUIPT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-5-35-13-11-19-15-21(26(39-4)16-20(19)29(35)38)24-17-30-28(32-24)23(31-27(37)18-34(2)3)9-7-6-8-10-25(36)22-12-14-40-33-22/h11-17,23H,5-10,18H2,1-4H3,(H,30,32)(H,31,37)/t23-/m0/s1.

What are the key properties of 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide?

2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide has a molecular weight of 548.64 g/mol, XLogP of 3.96, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]acetamide is sourced from PubChem (CID 146317134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).