4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one

C37H40N4O3 — CID 118734708

About 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one

4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one (PubChem CID 118734708) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one
• PubChem CID: 118734708
• Molecular Formula: C37H40N4O3
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.31
• IUPAC Name: 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one
• SMILES: O=c1cc(-c2ccccc2)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
• InChI: InChI=1S/C37H40N4O3/c42-36-26-32(27-9-2-1-3-10-27)29-16-15-28(25-35(29)44-36)43-24-23-41-21-19-40(20-22-41)18-8-17-38-37-30-11-4-6-13-33(30)39-34-14-7-5-12-31(34)37/h1-4,6,9-11,13,15-16,25-26H,5,7-8,12,14,17-24H2,(H,38,39)
• InChIKey: JEVDJCMWVBWXEC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one?

The IUPAC name of 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one (CID 118734708) is 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one.

What is the SMILES notation for 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one?

The canonical SMILES for 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one is O=c1cc(-c2ccccc2)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1.

What is the InChIKey of 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one?

The InChIKey is JEVDJCMWVBWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c42-36-26-32(27-9-2-1-3-10-27)29-16-15-28(25-35(29)44-36)43-24-23-41-21-19-40(20-22-41)18-8-17-38-37-30-11-4-6-13-33(30)39-34-14-7-5-12-31(34)37/h1-4,6,9-11,13,15-16,25-26H,5,7-8,12,14,17-24H2,(H,38,39).

What are the key properties of 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one?

4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one has a molecular weight of 588.75 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-7-[2-[4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperazin-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 118734708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).