N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C34H42N6O4 — CID 162506708

About N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506708) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162506708
• Molecular Formula: C34H42N6O4
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.33
• IUPAC Name: N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(-c4ncco4)cc3nc2OC)[nH]1
• InChI: InChI=1S/C34H42N6O4/c1-4-24(41)8-6-5-7-9-27(38-31(42)26-20-34(26)12-15-40(2)16-13-34)30-36-21-29(37-30)25-18-22-10-11-23(32-35-14-17-44-32)19-28(22)39-33(25)43-3/h10-11,14,17-19,21,26-27H,4-9,12-13,15-16,20H2,1-3H3,(H,36,37)(H,38,42)/t26?,27-/m0/s1
• InChIKey: JKSKUNMUFUNGOD-GEVKEYJPSA-N
• XLogP: 6.11
• TPSA: 126.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506708) is N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(-c4ncco4)cc3nc2OC)[nH]1.

What is the InChIKey of N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is JKSKUNMUFUNGOD-GEVKEYJPSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-4-24(41)8-6-5-7-9-27(38-31(42)26-20-34(26)12-15-40(2)16-13-34)30-36-21-29(37-30)25-18-22-10-11-23(32-35-14-17-44-32)19-28(22)39-33(25)43-3/h10-11,14,17-19,21,26-27H,4-9,12-13,15-16,20H2,1-3H3,(H,36,37)(H,38,42)/t26?,27-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 598.75 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).