[4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane

C74H91BrN10O8 — CID 158907246

About [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane

[4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane (PubChem CID 158907246) has the molecular formula C74H91BrN10O8 and a molecular weight of 1328.51 g/mol. Its IUPAC name is [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane.

Molecular Properties

• Compound Name: [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane
• PubChem CID: 158907246
• Molecular Formula: C74H91BrN10O8
• Molecular Weight: 1328.51 g/mol
• Exact Mass: 1326.62
• IUPAC Name: [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane
• SMILES: C.CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(Br)cc3c2n1Cc1ccc(CO)cc1OC.CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(CO)cc1OC
• InChI: InChI=1S/C41H52N6O5.C32H35BrN4O3.CH4/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;1-5-6-7-29-36-30-31(37(29)18-23-11-9-21(19-38)15-28(23)40-4)25-16-24(33)12-13-26(25)35-32(30)34-17-22-10-8-20(2)14-27(22)39-3;/h11-16,21-23,48H,8-10,17-20,24-26H2,1-7H3,(H,42,43);8-16,38H,5-7,17-19H2,1-4H3,(H,34,35);1H4
• InChIKey: JGEUAEVNNFVCMR-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 195.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.51
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane?

The IUPAC name of [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane (CID 158907246) is [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane.

What is the SMILES notation for [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane?

The canonical SMILES for [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane is C.CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(Br)cc3c2n1Cc1ccc(CO)cc1OC.CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(CO)cc1OC.

What is the InChIKey of [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane?

The InChIKey is JGEUAEVNNFVCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O5.C32H35BrN4O3.CH4/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;1-5-6-7-29-36-30-31(37(29)18-23-11-9-21(19-38)15-28(23)40-4)25-16-24(33)12-13-26(25)35-32(30)34-17-22-10-8-20(2)14-27(22)39-3;/h11-16,21-23,48H,8-10,17-20,24-26H2,1-7H3,(H,42,43);8-16,38H,5-7,17-19H2,1-4H3,(H,34,35);1H4.

What are the key properties of [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane?

[4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane has a molecular weight of 1328.51 g/mol, XLogP of 15.27, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[8-bromo-2-butyl-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]methyl]-3-methoxyphenyl]methanol;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;methane is sourced from PubChem (CID 158907246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).