tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate

C41H52N6O6 — CID 155128365

About tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate (PubChem CID 155128365) has the molecular formula C41H52N6O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate
• PubChem CID: 155128365
• Molecular Formula: C41H52N6O6
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.39
• IUPAC Name: tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate
• SMILES: CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(OC)cc1OC
• InChI: InChI=1S/C41H52N6O6/c1-9-10-11-36-44-37-38(47(36)26-28-13-16-31(50-6)24-35(28)52-8)32-22-29(45-18-20-46(21-19-45)40(48)53-41(2,3)4)14-17-33(32)43-39(37)42-25-27-12-15-30(49-5)23-34(27)51-7/h12-17,22-24H,9-11,18-21,25-26H2,1-8H3,(H,42,43)
• InChIKey: SHAYFSCPCUCGLR-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 112.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate (CID 155128365) is tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate is CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(OC)cc1OC.

What is the InChIKey of tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate?

The InChIKey is SHAYFSCPCUCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O6/c1-9-10-11-36-44-37-38(47(36)26-28-13-16-31(50-6)24-35(28)52-8)32-22-29(45-18-20-46(21-19-45)40(48)53-41(2,3)4)14-17-33(32)43-39(37)42-25-27-12-15-30(49-5)23-34(27)51-7/h12-17,22-24H,9-11,18-21,25-26H2,1-8H3,(H,42,43).

What are the key properties of tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate has a molecular weight of 724.90 g/mol, XLogP of 7.68, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155128365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).