tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate

C42H55N5O6 — CID 148661365

About tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate

tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate (PubChem CID 148661365) has the molecular formula C42H55N5O6 and a molecular weight of 725.93 g/mol. Its IUPAC name is tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate
• PubChem CID: 148661365
• Molecular Formula: C42H55N5O6
• Molecular Weight: 725.93 g/mol
• Exact Mass: 725.42
• IUPAC Name: tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate
• SMILES: CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3cc(CCCCCNC(=O)OC(C)(C)C)ccc3c2n1Cc1ccc(OC)cc1OC
• InChI: InChI=1S/C42H55N5O6/c1-9-10-15-37-46-38-39(47(37)27-30-18-20-32(50-6)25-36(30)52-8)33-21-16-28(14-12-11-13-22-43-41(48)53-42(2,3)4)23-34(33)45-40(38)44-26-29-17-19-31(49-5)24-35(29)51-7/h16-21,23-25H,9-15,22,26-27H2,1-8H3,(H,43,48)(H,44,45)
• InChIKey: NNVXOWFQSFLOSK-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 117.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.93
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate (CID 148661365) is tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate is CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3cc(CCCCCNC(=O)OC(C)(C)C)ccc3c2n1Cc1ccc(OC)cc1OC.

What is the InChIKey of tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate?

The InChIKey is NNVXOWFQSFLOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O6/c1-9-10-15-37-46-38-39(47(37)27-30-18-20-32(50-6)25-36(30)52-8)33-21-16-28(14-12-11-13-22-43-41(48)53-42(2,3)4)23-34(33)45-40(38)44-26-29-17-19-31(49-5)24-35(29)51-7/h16-21,23-25H,9-15,22,26-27H2,1-8H3,(H,43,48)(H,44,45).

What are the key properties of tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate?

tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate has a molecular weight of 725.93 g/mol, XLogP of 8.86, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate is sourced from PubChem (CID 148661365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).