12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride

C25H30ClN5O2 — CID 110188131

About 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride

12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride (PubChem CID 110188131) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride.

Molecular Properties

• Compound Name: 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride
• PubChem CID: 110188131
• Molecular Formula: C25H30ClN5O2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.21
• IUPAC Name: 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride
• SMILES: COc1ccc2c(n1)n1cccc1c(=O)n2CCC[NH+]1CCN(c2ccc(C)cc2)CC1.[Cl-]
• InChI: InChI=1S/C25H29N5O2.ClH/c1-19-6-8-20(9-7-19)28-17-15-27(16-18-28)12-4-14-30-21-10-11-23(32-2)26-24(21)29-13-3-5-22(29)25(30)31;/h3,5-11,13H,4,12,14-18H2,1-2H3;1H
• InChIKey: FEANWFIJMUIWAW-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 56.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride?

The IUPAC name of 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride (CID 110188131) is 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride.

What is the SMILES notation for 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride?

The canonical SMILES for 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride is COc1ccc2c(n1)n1cccc1c(=O)n2CCC[NH+]1CCN(c2ccc(C)cc2)CC1.[Cl-].

What is the InChIKey of 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride?

The InChIKey is FEANWFIJMUIWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.ClH/c1-19-6-8-20(9-7-19)28-17-15-27(16-18-28)12-4-14-30-21-10-11-23(32-2)26-24(21)29-13-3-5-22(29)25(30)31;/h3,5-11,13H,4,12,14-18H2,1-2H3;1H.

What are the key properties of 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride?

12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride has a molecular weight of 468.00 g/mol, XLogP of -1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methoxy-8-[3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride is sourced from PubChem (CID 110188131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).