tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde

C61H77F3N12O6 — CID 165063165

About tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 165063165) has the molecular formula C61H77F3N12O6 and a molecular weight of 1131.36 g/mol. Its IUPAC name is tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165063165
• Molecular Formula: C61H77F3N12O6
• Molecular Weight: 1131.36 g/mol
• Exact Mass: 1130.60
• IUPAC Name: tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(CO)cc1OC.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCNCC3)cc12.O=CC(F)(F)F
• InChI: InChI=1S/C41H52N6O5.C18H24N6.C2HF3O/c1-8-9-10-36-44-37-38(47(36)25-30-14-12-28(26-48)22-35(30)51-7)32-23-31(45-17-19-46(20-18-45)40(49)52-41(3,4)5)15-16-33(32)43-39(37)42-24-29-13-11-27(2)21-34(29)50-6;1-2-3-4-15-22-16-13-11-12(24-9-7-20-8-10-24)5-6-14(13)21-18(19)17(16)23-15;3-2(4,5)1-6/h11-16,21-23,48H,8-10,17-20,24-26H2,1-7H3,(H,42,43);5-6,11,20H,2-4,7-10H2,1H3,(H2,19,21)(H,22,23);1H
• InChIKey: RNRBUJIHFIRIID-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 214.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.36
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde (CID 165063165) is tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde is CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(CO)cc1OC.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCNCC3)cc12.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is RNRBUJIHFIRIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O5.C18H24N6.C2HF3O/c1-8-9-10-36-44-37-38(47(36)25-30-14-12-28(26-48)22-35(30)51-7)32-23-31(45-17-19-46(20-18-45)40(49)52-41(3,4)5)15-16-33(32)43-39(37)42-24-29-13-11-27(2)21-34(29)50-6;1-2-3-4-15-22-16-13-11-12(24-9-7-20-8-10-24)5-6-14(13)21-18(19)17(16)23-15;3-2(4,5)1-6/h11-16,21-23,48H,8-10,17-20,24-26H2,1-7H3,(H,42,43);5-6,11,20H,2-4,7-10H2,1H3,(H2,19,21)(H,22,23);1H.

What are the key properties of tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1131.36 g/mol, XLogP of 10.66, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165063165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).