N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide

C27H34N4O3 — CID 147998160

About N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide

N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide (PubChem CID 147998160) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide
• PubChem CID: 147998160
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1(C)CCCO1)c1ncc(-c2ccc3ccncc3c2)[nH]1
• InChI: InChI=1S/C27H34N4O3/c1-3-22(32)8-5-4-6-9-23(31-26(33)27(2)13-7-15-34-27)25-29-18-24(30-25)20-11-10-19-12-14-28-17-21(19)16-20/h10-12,14,16-18,23H,3-9,13,15H2,1-2H3,(H,29,30)(H,31,33)/t23-,27?/m0/s1
• InChIKey: IWKFEVQPAPKYCB-DCCUJTHKSA-N
• XLogP: 5.28
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide?

The IUPAC name of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide (CID 147998160) is N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1(C)CCCO1)c1ncc(-c2ccc3ccncc3c2)[nH]1.

What is the InChIKey of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide?

The InChIKey is IWKFEVQPAPKYCB-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-3-22(32)8-5-4-6-9-23(31-26(33)27(2)13-7-15-34-27)25-29-18-24(30-25)20-11-10-19-12-14-28-17-21(19)16-20/h10-12,14,16-18,23H,3-9,13,15H2,1-2H3,(H,29,30)(H,31,33)/t23-,27?/m0/s1.

What are the key properties of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide?

N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide is sourced from PubChem (CID 147998160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).