carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate

C34H32Cl2N6O6 — CID 91262311

About carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate

carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate (PubChem CID 91262311) has the molecular formula C34H32Cl2N6O6 and a molecular weight of 691.57 g/mol. Its IUPAC name is carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate
• PubChem CID: 91262311
• Molecular Formula: C34H32Cl2N6O6
• Molecular Weight: 691.57 g/mol
• Exact Mass: 690.18
• IUPAC Name: carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate
• SMILES: COc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3cccc(OC)c3nc3c(C(=O)OC(N)=O)cccc23)c1
• InChI: InChI=1S/C34H32Cl2N6O6/c1-46-24-18-21(17-22(19-24)40-34(45)39-20-9-11-23(12-10-20)42(15-13-35)16-14-36)38-29-25-5-3-7-27(32(43)48-33(37)44)30(25)41-31-26(29)6-4-8-28(31)47-2/h3-12,17-19H,13-16H2,1-2H3,(H2,37,44)(H,38,41)(H2,39,40,45)
• InChIKey: GBBBBPZBWSEDIL-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 157.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.57
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate?

The IUPAC name of carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate (CID 91262311) is carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate.

What is the SMILES notation for carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate?

The canonical SMILES for carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate is COc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3cccc(OC)c3nc3c(C(=O)OC(N)=O)cccc23)c1.

What is the InChIKey of carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate?

The InChIKey is GBBBBPZBWSEDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N6O6/c1-46-24-18-21(17-22(19-24)40-34(45)39-20-9-11-23(12-10-20)42(15-13-35)16-14-36)38-29-25-5-3-7-27(32(43)48-33(37)44)30(25)41-31-26(29)6-4-8-28(31)47-2/h3-12,17-19H,13-16H2,1-2H3,(H2,37,44)(H,38,41)(H2,39,40,45).

What are the key properties of carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate?

carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate has a molecular weight of 691.57 g/mol, XLogP of 7.31, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate is sourced from PubChem (CID 91262311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).