methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate

C35H46N6O4 — CID 91351301

About methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate

methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate (PubChem CID 91351301) has the molecular formula C35H46N6O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate
• PubChem CID: 91351301
• Molecular Formula: C35H46N6O4
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.36
• IUPAC Name: methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CC(C)OC(C)C1
• InChI: InChI=1S/C35H46N6O4/c1-5-6-15-30-38-33-34(28-13-7-8-14-29(28)37-35(33)36)41(30)17-10-16-40(31(42)23-39-20-24(2)45-25(3)21-39)22-27-12-9-11-26(18-27)19-32(43)44-4/h7-9,11-14,18,24-25H,5-6,10,15-17,19-23H2,1-4H3,(H2,36,37)
• InChIKey: REYOPNVVVPNASZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate (CID 91351301) is methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CC(C)OC(C)C1.

What is the InChIKey of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate?

The InChIKey is REYOPNVVVPNASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4/c1-5-6-15-30-38-33-34(28-13-7-8-14-29(28)37-35(33)36)41(30)17-10-16-40(31(42)23-39-20-24(2)45-25(3)21-39)22-27-12-9-11-26(18-27)19-32(43)44-4/h7-9,11-14,18,24-25H,5-6,10,15-17,19-23H2,1-4H3,(H2,36,37).

What are the key properties of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate?

methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 614.79 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 91351301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).