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

C27H31N6O4+ — CID 2017829

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

6-amino-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2017829) has the molecular formula C27H31N6O4+ and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-amino-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-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-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 2017829
• Molecular Formula: C27H31N6O4+
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: 6-amino-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3[n+](CCCN3CCOCC3)c2N)cc1
• InChI: InChI=1S/C27H30N6O4/c1-36-20-8-6-19(7-9-20)18-29-26(34)21-17-22-25(30-23-5-2-3-11-32(23)27(22)35)33(24(21)28)12-4-10-31-13-15-37-16-14-31/h2-3,5-9,11,17,28H,4,10,12-16,18H2,1H3,(H,29,34)/p+1
• InChIKey: JMFQLIZALFHDPN-UHFFFAOYSA-O
• XLogP: 1.38
• 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	1.38
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-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-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-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2017829) is 6-amino-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-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-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-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-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3[n+](CCCN3CCOCC3)c2N)cc1.

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

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

6-amino-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-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 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-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 2017829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).