N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine

C38H41Cl2N7 — CID 145016461

About N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine

N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine (PubChem CID 145016461) has the molecular formula C38H41Cl2N7 and a molecular weight of 666.70 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine
• PubChem CID: 145016461
• Molecular Formula: C38H41Cl2N7
• Molecular Weight: 666.70 g/mol
• Exact Mass: 665.28
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine
• SMILES: Cc1ccc2c(NCCCN(CCCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
• InChI: InChI=1S/C38H41Cl2N7/c1-27-6-9-30-33(12-18-44-36(30)24-27)42-16-4-22-47(23-5-17-43-35-14-20-46-38-26-29(40)8-11-32(35)38)21-3-2-15-41-34-13-19-45-37-25-28(39)7-10-31(34)37/h6-14,18-20,24-26H,2-5,15-17,21-23H2,1H3,(H,41,45)(H,42,44)(H,43,46)
• InChIKey: DORVLXUCTZRYIN-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine (CID 145016461) is N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine is Cc1ccc2c(NCCCN(CCCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine?

The InChIKey is DORVLXUCTZRYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N7/c1-27-6-9-30-33(12-18-44-36(30)24-27)42-16-4-22-47(23-5-17-43-35-14-20-46-38-26-29(40)8-11-32(35)38)21-3-2-15-41-34-13-19-45-37-25-28(39)7-10-31(34)37/h6-14,18-20,24-26H,2-5,15-17,21-23H2,1H3,(H,41,45)(H,42,44)(H,43,46).

What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine?

N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine has a molecular weight of 666.70 g/mol, XLogP of 9.44, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloroquinolin-4-yl)-N'-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N'-[3-[(7-methylquinolin-4-yl)amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 145016461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).