6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine

C39H44ClN5O — CID 11512936

IUPAC6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCN(CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1
InChIInChI=1S/C39H44ClN5O/c1-46-32-16-18-35-34(28-32)39(33-17-15-31(40)27-36(33)42-35)41-19-6-7-20-43-23-25-44(26-24-43)21-8-22-45-37-11-4-2-9-29(37)13-14-30-10-3-5-12-38(30)45/h2-5,9-12,15-18,27-28H,6-8,13-14,19-26H2,1H3,(H,41,42)
InChIKeyRCHYLLRCNUYHJW-UHFFFAOYSA-N
MW634.27 g/mol
LogP8.19
Rot. Bonds11

About 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine

6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine (PubChem CID 11512936) has the molecular formula C39H44ClN5O and a molecular weight of 634.27 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine
PubChem CID11512936
Molecular FormulaC39H44ClN5O
Molecular Weight634.27 g/mol
Exact Mass633.32
IUPAC Name6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCN(CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1
InChIInChI=1S/C39H44ClN5O/c1-46-32-16-18-35-34(28-32)39(33-17-15-31(40)27-36(33)42-35)41-19-6-7-20-43-23-25-44(26-24-43)21-8-22-45-37-11-4-2-9-29(37)13-14-30-10-3-5-12-38(30)45/h2-5,9-12,15-18,27-28H,6-8,13-14,19-26H2,1H3,(H,41,42)
InChIKeyRCHYLLRCNUYHJW-UHFFFAOYSA-N
XLogP8.19
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.27
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine?
The IUPAC name of 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine (CID 11512936) is 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine.
What is the SMILES notation for 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine?
The canonical SMILES for 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCN(CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1.
What is the InChIKey of 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine?
The InChIKey is RCHYLLRCNUYHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN5O/c1-46-32-16-18-35-34(28-32)39(33-17-15-31(40)27-36(33)42-35)41-19-6-7-20-43-23-25-44(26-24-43)21-8-22-45-37-11-4-2-9-29(37)13-14-30-10-3-5-12-38(30)45/h2-5,9-12,15-18,27-28H,6-8,13-14,19-26H2,1H3,(H,41,42).
What are the key properties of 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine?
6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine has a molecular weight of 634.27 g/mol, XLogP of 8.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine is sourced from PubChem (CID 11512936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).