4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol

C29H34ClN5O2 — CID 154701259

IUPAC4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CCN(C)C)CC4)c3)c2c1
InChIInChI=1S/C29H34ClN5O2/c1-33(2)10-11-34-12-14-35(15-13-34)19-20-16-22(5-9-28(20)36)31-29-24-7-4-21(30)17-27(24)32-26-8-6-23(37-3)18-25(26)29/h4-9,16-18,36H,10-15,19H2,1-3H3,(H,31,32)
InChIKeySMEFQJGKKXYNAS-UHFFFAOYSA-N
MW520.08 g/mol
LogP5.18
Rot. Bonds8

About 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol

4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol (PubChem CID 154701259) has the molecular formula C29H34ClN5O2 and a molecular weight of 520.08 g/mol. Its IUPAC name is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol
PubChem CID154701259
Molecular FormulaC29H34ClN5O2
Molecular Weight520.08 g/mol
Exact Mass519.24
IUPAC Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CCN(C)C)CC4)c3)c2c1
InChIInChI=1S/C29H34ClN5O2/c1-33(2)10-11-34-12-14-35(15-13-34)19-20-16-22(5-9-28(20)36)31-29-24-7-4-21(30)17-27(24)32-26-8-6-23(37-3)18-25(26)29/h4-9,16-18,36H,10-15,19H2,1-3H3,(H,31,32)
InChIKeySMEFQJGKKXYNAS-UHFFFAOYSA-N
XLogP5.18
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol (CID 154701259) is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CCN(C)C)CC4)c3)c2c1.
What is the InChIKey of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol?
The InChIKey is SMEFQJGKKXYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O2/c1-33(2)10-11-34-12-14-35(15-13-34)19-20-16-22(5-9-28(20)36)31-29-24-7-4-21(30)17-27(24)32-26-8-6-23(37-3)18-25(26)29/h4-9,16-18,36H,10-15,19H2,1-3H3,(H,31,32).
What are the key properties of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol?
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol has a molecular weight of 520.08 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 154701259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).