methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate

C29H36N6O2 — CID 130289691

About methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289691) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
• PubChem CID: 130289691
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
• SMILES: CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN2CCN(C)CC2)cc1
• InChI: InChI=1S/C29H36N6O2/c1-4-5-6-25-32-26-27(23-12-11-22(29(36)37-3)17-24(23)31-28(26)30)35(25)19-21-9-7-20(8-10-21)18-34-15-13-33(2)14-16-34/h7-12,17H,4-6,13-16,18-19H2,1-3H3,(H2,30,31)
• InChIKey: QTYDYHCCKPSMHY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?

The IUPAC name of methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate (CID 130289691) is methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate.

What is the SMILES notation for methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?

The canonical SMILES for methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN2CCN(C)CC2)cc1.

What is the InChIKey of methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?

The InChIKey is QTYDYHCCKPSMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-4-5-6-25-32-26-27(23-12-11-22(29(36)37-3)17-24(23)31-28(26)30)35(25)19-21-9-7-20(8-10-21)18-34-15-13-33(2)14-16-34/h7-12,17H,4-6,13-16,18-19H2,1-3H3,(H2,30,31).

What are the key properties of methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?

methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).