methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate

C21H27N5O4+2 — CID 6963759

About methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate

methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate (PubChem CID 6963759) has the molecular formula C21H27N5O4+2 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
• PubChem CID: 6963759
• Molecular Formula: C21H27N5O4+2
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.21
• IUPAC Name: methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
• SMILES: COC(=O)c1cc2c(=O)n3cc(C)ccc3nc2[n+](CCC[NH+]2CCOCC2)c1N
• InChI: InChI=1S/C21H25N5O4/c1-14-4-5-17-23-19-16(20(27)26(17)13-14)12-15(21(28)29-2)18(22)25(19)7-3-6-24-8-10-30-11-9-24/h4-5,12-13,22H,3,6-11H2,1-2H3/p+2
• InChIKey: IQIZZZGHKIIXBZ-UHFFFAOYSA-P
• XLogP: -0.88
• TPSA: 104.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?

The IUPAC name of methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate (CID 6963759) is methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate.

What is the SMILES notation for methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?

The canonical SMILES for methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate is COC(=O)c1cc2c(=O)n3cc(C)ccc3nc2[n+](CCC[NH+]2CCOCC2)c1N.

What is the InChIKey of methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?

The InChIKey is IQIZZZGHKIIXBZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25N5O4/c1-14-4-5-17-23-19-16(20(27)26(17)13-14)12-15(21(28)29-2)18(22)25(19)7-3-6-24-8-10-30-11-9-24/h4-5,12-13,22H,3,6-11H2,1-2H3/p+2.

What are the key properties of methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?

methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate has a molecular weight of 413.48 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 6963759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).