ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate

C32H42ClN5O8 — CID 11456552

About ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate

ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate (PubChem CID 11456552) has the molecular formula C32H42ClN5O8 and a molecular weight of 660.17 g/mol. Its IUPAC name is ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate
• PubChem CID: 11456552
• Molecular Formula: C32H42ClN5O8
• Molecular Weight: 660.17 g/mol
• Exact Mass: 659.27
• IUPAC Name: ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate
• SMILES: CCOC(=O)CN(CCN(C(=O)OCC)C(=O)OCC)CC(=O)NCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
• InChI: InChI=1S/C32H42ClN5O8/c1-5-44-29(40)21-37(16-17-38(31(41)45-6-2)32(42)46-7-3)20-28(39)34-14-8-9-15-35-30-24-12-10-22(33)18-27(24)36-26-13-11-23(43-4)19-25(26)30/h10-13,18-19H,5-9,14-17,20-21H2,1-4H3,(H,34,39)(H,35,36)
• InChIKey: QSAFZUFBZFSESC-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 148.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.17
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate?

The IUPAC name of ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate (CID 11456552) is ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate.

What is the SMILES notation for ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate?

The canonical SMILES for ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate is CCOC(=O)CN(CCN(C(=O)OCC)C(=O)OCC)CC(=O)NCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12.

What is the InChIKey of ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate?

The InChIKey is QSAFZUFBZFSESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN5O8/c1-5-44-29(40)21-37(16-17-38(31(41)45-6-2)32(42)46-7-3)20-28(39)34-14-8-9-15-35-30-24-12-10-22(33)18-27(24)36-26-13-11-23(43-4)19-25(26)30/h10-13,18-19H,5-9,14-17,20-21H2,1-4H3,(H,34,39)(H,35,36).

What are the key properties of ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate?

ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate has a molecular weight of 660.17 g/mol, XLogP of 4.84, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 11456552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).