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

C33H44N6O4 — CID 25106865

IUPACmethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC
InChIInChI=1S/C33H44N6O4/c1-5-6-12-28-36-31-32(26-10-7-8-11-27(26)35-33(31)34)39(28)18-9-17-38(29(40)23-37(2)19-20-42-3)22-25-15-13-24(14-16-25)21-30(41)43-4/h7-8,10-11,13-16H,5-6,9,12,17-23H2,1-4H3,(H2,34,35)
InChIKeyXXMCSDCNXCWIMX-UHFFFAOYSA-N
MW588.75 g/mol
LogP4.22
Rot. Bonds16

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

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate (PubChem CID 25106865) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate
PubChem CID25106865
Molecular FormulaC33H44N6O4
Molecular Weight588.75 g/mol
Exact Mass588.34
IUPAC Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC
InChIInChI=1S/C33H44N6O4/c1-5-6-12-28-36-31-32(26-10-7-8-11-27(26)35-33(31)34)39(28)18-9-17-38(29(40)23-37(2)19-20-42-3)22-25-15-13-24(14-16-25)21-30(41)43-4/h7-8,10-11,13-16H,5-6,9,12,17-23H2,1-4H3,(H2,34,35)
InChIKeyXXMCSDCNXCWIMX-UHFFFAOYSA-N
XLogP4.22
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate (CID 25106865) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC.
What is the InChIKey of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate?
The InChIKey is XXMCSDCNXCWIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-5-6-12-28-36-31-32(26-10-7-8-11-27(26)35-33(31)34)39(28)18-9-17-38(29(40)23-37(2)19-20-42-3)22-25-15-13-24(14-16-25)21-30(41)43-4/h7-8,10-11,13-16H,5-6,9,12,17-23H2,1-4H3,(H2,34,35).
What are the key properties of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 588.75 g/mol, XLogP of 4.22, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).