[3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate

C36H36Cl2N4O5 — CID 25017284

About [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate

[3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate (PubChem CID 25017284) has the molecular formula C36H36Cl2N4O5 and a molecular weight of 675.61 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate.

Molecular Properties

• Compound Name: [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate
• PubChem CID: 25017284
• Molecular Formula: C36H36Cl2N4O5
• Molecular Weight: 675.61 g/mol
• Exact Mass: 674.21
• IUPAC Name: [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate
• SMILES: CC(C)(C)OC(=O)Nc1cc(COC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1
• InChI: InChI=1S/C36H36Cl2N4O5/c1-36(2,3)47-34(43)40-26-21-24(23-45-35(44)46-28-14-12-27(13-15-28)42(18-16-37)19-17-38)20-25(22-26)39-33-29-8-4-6-10-31(29)41-32-11-7-5-9-30(32)33/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,41)(H,40,43)
• InChIKey: GBYBGQHUVXVRAQ-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.61
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate?

The IUPAC name of [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate (CID 25017284) is [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate.

What is the SMILES notation for [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate?

The canonical SMILES for [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate is CC(C)(C)OC(=O)Nc1cc(COC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1.

What is the InChIKey of [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate?

The InChIKey is GBYBGQHUVXVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N4O5/c1-36(2,3)47-34(43)40-26-21-24(23-45-35(44)46-28-14-12-27(13-15-28)42(18-16-37)19-17-38)20-25(22-26)39-33-29-8-4-6-10-31(29)41-32-11-7-5-9-30(32)33/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,41)(H,40,43).

What are the key properties of [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate?

[3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate has a molecular weight of 675.61 g/mol, XLogP of 9.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate is sourced from PubChem (CID 25017284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).