2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride

C33H43Cl4N3O3 — CID 90664907

About 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride

2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride (PubChem CID 90664907) has the molecular formula C33H43Cl4N3O3 and a molecular weight of 671.54 g/mol. Its IUPAC name is 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride.

Molecular Properties

• Compound Name: 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride
• PubChem CID: 90664907
• Molecular Formula: C33H43Cl4N3O3
• Molecular Weight: 671.54 g/mol
• Exact Mass: 669.21
• IUPAC Name: 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride
• SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
• InChI: InChI=1S/C33H40ClN3O3.3ClH/c1-39-30-18-22-17-23(33(38)27(22)20-31(30)40-2)16-21-10-14-37(15-11-21)13-5-12-35-32-25-6-3-4-7-28(25)36-29-19-24(34)8-9-26(29)32;;;/h8-9,18-21,23H,3-7,10-17H2,1-2H3,(H,35,36);3*1H
• InChIKey: QFMIKKVZIUIFRH-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.54
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride?

The IUPAC name of 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride (CID 90664907) is 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride.

What is the SMILES notation for 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride?

The canonical SMILES for 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl.

What is the InChIKey of 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride?

The InChIKey is QFMIKKVZIUIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3.3ClH/c1-39-30-18-22-17-23(33(38)27(22)20-31(30)40-2)16-21-10-14-37(15-11-21)13-5-12-35-32-25-6-3-4-7-28(25)36-29-19-24(34)8-9-26(29)32;;;/h8-9,18-21,23H,3-7,10-17H2,1-2H3,(H,35,36);3*1H.

What are the key properties of 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride?

2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride has a molecular weight of 671.54 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride is sourced from PubChem (CID 90664907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).