methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate

C23H23N3O5 — CID 87971455

About methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 87971455) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate
• PubChem CID: 87971455
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate
• SMILES: COC(=O)C1c2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2CCN1N=O
• InChI: InChI=1S/C23H23N3O5/c1-15-20(24-22(31-15)17-6-4-3-5-7-17)11-13-30-18-9-8-16-10-12-26(25-28)21(19(16)14-18)23(27)29-2/h3-9,14,21H,10-13H2,1-2H3
• InChIKey: GTTWRSMEIPCGIS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 94.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate?

The IUPAC name of methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 87971455) is methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate.

What is the SMILES notation for methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate?

The canonical SMILES for methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)C1c2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2CCN1N=O.

What is the InChIKey of methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate?

The InChIKey is GTTWRSMEIPCGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15-20(24-22(31-15)17-6-4-3-5-7-17)11-13-30-18-9-8-16-10-12-26(25-28)21(19(16)14-18)23(27)29-2/h3-9,14,21H,10-13H2,1-2H3.

What are the key properties of methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate?

methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 87971455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).