6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C27H31N6O4+ — CID 2033239

About 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2033239) has the molecular formula C27H31N6O4+ and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 2033239
• Molecular Formula: C27H31N6O4+
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: COc1ccc(CC[n+]2c(N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1
• InChI: InChI=1S/C27H30N6O4/c1-36-20-7-5-19(6-8-20)9-12-33-24(28)21(26(34)29-10-13-31-14-16-37-17-15-31)18-22-25(33)30-23-4-2-3-11-32(23)27(22)35/h2-8,11,18,28H,9-10,12-17H2,1H3,(H,29,34)/p+1
• InChIKey: WDBHAHBJUJZYNR-UHFFFAOYSA-O
• XLogP: 1.03
• TPSA: 115.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The IUPAC name of 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2033239) is 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

What is the SMILES notation for 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The canonical SMILES for 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is COc1ccc(CC[n+]2c(N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1.

What is the InChIKey of 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The InChIKey is WDBHAHBJUJZYNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N6O4/c1-36-20-7-5-19(6-8-20)9-12-33-24(28)21(26(34)29-10-13-31-14-16-37-17-15-31)18-22-25(33)30-23-4-2-3-11-32(23)27(22)35/h2-8,11,18,28H,9-10,12-17H2,1H3,(H,29,34)/p+1.

What are the key properties of 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 2033239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).