3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol

C27H29ClN4O2 — CID 90671328

About 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol

3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol (PubChem CID 90671328) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol
• PubChem CID: 90671328
• Molecular Formula: C27H29ClN4O2
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.20
• IUPAC Name: 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol
• SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(CCCO)CC4)cc3)c2c1
• InChI: InChI=1S/C27H29ClN4O2/c1-34-22-8-10-25-24(18-22)27(23-9-3-19(28)17-26(23)30-25)29-20-4-6-21(7-5-20)32-14-12-31(13-15-32)11-2-16-33/h3-10,17-18,33H,2,11-16H2,1H3,(H,29,30)
• InChIKey: XVSREQBIRXIZKI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 60.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol?

The IUPAC name of 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol (CID 90671328) is 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol.

What is the SMILES notation for 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol?

The canonical SMILES for 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(CCCO)CC4)cc3)c2c1.

What is the InChIKey of 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol?

The InChIKey is XVSREQBIRXIZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-34-22-8-10-25-24(18-22)27(23-9-3-19(28)17-26(23)30-25)29-20-4-6-21(7-5-20)32-14-12-31(13-15-32)11-2-16-33/h3-10,17-18,33H,2,11-16H2,1H3,(H,29,30).

What are the key properties of 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol?

3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol has a molecular weight of 477.01 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 90671328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).