9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide

C37H41Cl2N7O3 — CID 91466883

About 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide

9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide (PubChem CID 91466883) has the molecular formula C37H41Cl2N7O3 and a molecular weight of 702.69 g/mol. Its IUPAC name is 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide.

Molecular Properties

• Compound Name: 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
• PubChem CID: 91466883
• Molecular Formula: C37H41Cl2N7O3
• Molecular Weight: 702.69 g/mol
• Exact Mass: 701.26
• IUPAC Name: 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
• SMILES: COc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3cccc(C)c3nc3c(C(=O)NCCN(C)C)cccc23)c1
• InChI: InChI=1S/C37H41Cl2N7O3/c1-24-7-5-8-30-33(24)44-35-31(9-6-10-32(35)36(47)40-17-20-45(2)3)34(30)41-26-21-27(23-29(22-26)49-4)43-37(48)42-25-11-13-28(14-12-25)46(18-15-38)19-16-39/h5-14,21-23H,15-20H2,1-4H3,(H,40,47)(H,41,44)(H2,42,43,48)
• InChIKey: JAAMGLFMRVDVTK-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.69
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide?

The IUPAC name of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide (CID 91466883) is 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide.

What is the SMILES notation for 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide?

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

What is the InChIKey of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide?

The InChIKey is JAAMGLFMRVDVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2N7O3/c1-24-7-5-8-30-33(24)44-35-31(9-6-10-32(35)36(47)40-17-20-45(2)3)34(30)41-26-21-27(23-29(22-26)49-4)43-37(48)42-25-11-13-28(14-12-25)46(18-15-38)19-16-39/h5-14,21-23H,15-20H2,1-4H3,(H,40,47)(H,41,44)(H2,42,43,48).

What are the key properties of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide?

9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide has a molecular weight of 702.69 g/mol, XLogP of 7.67, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide is sourced from PubChem (CID 91466883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).