8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine

C24H23ClN8O2 — CID 70241605

About 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine

8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine (PubChem CID 70241605) has the molecular formula C24H23ClN8O2 and a molecular weight of 490.96 g/mol. Its IUPAC name is 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine.

Molecular Properties

• Compound Name: 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
• PubChem CID: 70241605
• Molecular Formula: C24H23ClN8O2
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.16
• IUPAC Name: 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
• SMILES: CCn1ncc2c3c(N)nnc(NCc4cc[n+]([O-])cc4)c3c(Cc3ccc(OC)c(Cl)c3)nc21
• InChI: InChI=1S/C24H23ClN8O2/c1-3-33-24-16(13-28-33)20-21(18(29-24)11-15-4-5-19(35-2)17(25)10-15)23(31-30-22(20)26)27-12-14-6-8-32(34)9-7-14/h4-10,13H,3,11-12H2,1-2H3,(H2,26,30)(H,27,31)
• InChIKey: BLUUKDCWZXWFDA-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 130.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.96
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine?

The IUPAC name of 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine (CID 70241605) is 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine.

What is the SMILES notation for 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine?

The canonical SMILES for 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine is CCn1ncc2c3c(N)nnc(NCc4cc[n+]([O-])cc4)c3c(Cc3ccc(OC)c(Cl)c3)nc21.

What is the InChIKey of 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine?

The InChIKey is BLUUKDCWZXWFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O2/c1-3-33-24-16(13-28-33)20-21(18(29-24)11-15-4-5-19(35-2)17(25)10-15)23(31-30-22(20)26)27-12-14-6-8-32(34)9-7-14/h4-10,13H,3,11-12H2,1-2H3,(H2,26,30)(H,27,31).

What are the key properties of 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine?

8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine has a molecular weight of 490.96 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine is sourced from PubChem (CID 70241605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).