4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine

C29H38ClN7O2 — CID 54104960

About 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine

4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine (PubChem CID 54104960) has the molecular formula C29H38ClN7O2 and a molecular weight of 552.12 g/mol. Its IUPAC name is 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine.

Molecular Properties

• Compound Name: 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine
• PubChem CID: 54104960
• Molecular Formula: C29H38ClN7O2
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.28
• IUPAC Name: 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine
• SMILES: Cc1cccc(Cl)c1Nc1nc2cc(OCCN3CCOCC3)c(NCCCCN(C)C)cc2n2cncc12
• InChI: InChI=1S/C29H38ClN7O2/c1-21-7-6-8-22(30)28(21)34-29-26-19-31-20-37(26)25-17-24(32-9-4-5-10-35(2)3)27(18-23(25)33-29)39-16-13-36-11-14-38-15-12-36/h6-8,17-20,32H,4-5,9-16H2,1-3H3,(H,33,34)
• InChIKey: NDCHUZWMYXLBIF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 79.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine?

The IUPAC name of 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine (CID 54104960) is 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine.

What is the SMILES notation for 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine?

The canonical SMILES for 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine is Cc1cccc(Cl)c1Nc1nc2cc(OCCN3CCOCC3)c(NCCCCN(C)C)cc2n2cncc12.

What is the InChIKey of 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine?

The InChIKey is NDCHUZWMYXLBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O2/c1-21-7-6-8-22(30)28(21)34-29-26-19-31-20-37(26)25-17-24(32-9-4-5-10-35(2)3)27(18-23(25)33-29)39-16-13-36-11-14-38-15-12-36/h6-8,17-20,32H,4-5,9-16H2,1-3H3,(H,33,34).

What are the key properties of 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine?

4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine has a molecular weight of 552.12 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine is sourced from PubChem (CID 54104960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).