6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine

C32H29Cl2N3O — CID 25003072

IUPAC6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC(c3ccc(Cl)cc3)c3ccc(CN4CCCC4)cc3)c2c1
InChIInChI=1S/C32H29Cl2N3O/c1-38-26-13-15-29-28(19-26)32(27-14-12-25(34)18-30(27)35-29)36-31(23-8-10-24(33)11-9-23)22-6-4-21(5-7-22)20-37-16-2-3-17-37/h4-15,18-19,31H,2-3,16-17,20H2,1H3,(H,35,36)
InChIKeyFLUJZEBIESJURW-UHFFFAOYSA-N
MW542.51 g/mol
LogP8.50
Rot. Bonds7

About 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine

6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine (PubChem CID 25003072) has the molecular formula C32H29Cl2N3O and a molecular weight of 542.51 g/mol. Its IUPAC name is 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine
PubChem CID25003072
Molecular FormulaC32H29Cl2N3O
Molecular Weight542.51 g/mol
Exact Mass541.17
IUPAC Name6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC(c3ccc(Cl)cc3)c3ccc(CN4CCCC4)cc3)c2c1
InChIInChI=1S/C32H29Cl2N3O/c1-38-26-13-15-29-28(19-26)32(27-14-12-25(34)18-30(27)35-29)36-31(23-8-10-24(33)11-9-23)22-6-4-21(5-7-22)20-37-16-2-3-17-37/h4-15,18-19,31H,2-3,16-17,20H2,1H3,(H,35,36)
InChIKeyFLUJZEBIESJURW-UHFFFAOYSA-N
XLogP8.50
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine?
The IUPAC name of 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine (CID 25003072) is 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine.
What is the SMILES notation for 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine?
The canonical SMILES for 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine is COc1ccc2nc3cc(Cl)ccc3c(NC(c3ccc(Cl)cc3)c3ccc(CN4CCCC4)cc3)c2c1.
What is the InChIKey of 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine?
The InChIKey is FLUJZEBIESJURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O/c1-38-26-13-15-29-28(19-26)32(27-14-12-25(34)18-30(27)35-29)36-31(23-8-10-24(33)11-9-23)22-6-4-21(5-7-22)20-37-16-2-3-17-37/h4-15,18-19,31H,2-3,16-17,20H2,1H3,(H,35,36).
What are the key properties of 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine?
6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine has a molecular weight of 542.51 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine is sourced from PubChem (CID 25003072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).