3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide

C30H34ClN5O3 — CID 155402943

About 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide

3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide (PubChem CID 155402943) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide
• PubChem CID: 155402943
• Molecular Formula: C30H34ClN5O3
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide
• SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CC(C)(C)C(N)=O)CC4)c3)c2c1
• InChI: InChI=1S/C30H34ClN5O3/c1-30(2,29(32)38)18-36-12-10-35(11-13-36)17-19-14-21(5-9-27(19)37)33-28-23-7-4-20(31)15-26(23)34-25-8-6-22(39-3)16-24(25)28/h4-9,14-16,37H,10-13,17-18H2,1-3H3,(H2,32,38)(H,33,34)
• InChIKey: CMMSWZJSQMFHOU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide?

The IUPAC name of 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide (CID 155402943) is 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide?

The canonical SMILES for 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CC(C)(C)C(N)=O)CC4)c3)c2c1.

What is the InChIKey of 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide?

The InChIKey is CMMSWZJSQMFHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-30(2,29(32)38)18-36-12-10-35(11-13-36)17-19-14-21(5-9-27(19)37)33-28-23-7-4-20(31)15-26(23)34-25-8-6-22(39-3)16-24(25)28/h4-9,14-16,37H,10-13,17-18H2,1-3H3,(H2,32,38)(H,33,34).

What are the key properties of 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide?

3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide has a molecular weight of 548.09 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-hydroxyphenyl]methyl]piperazin-1-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 155402943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).