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

C29H37N5O3 — CID 25106778

IUPACmethyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN(CCCn2cnc3c2=C2C=CC=CC2N(C(C)CCN)C=3)C(C)=O)cc1
InChIInChI=1S/C29H37N5O3/c1-21(13-14-30)34-19-26-29(25-7-4-5-8-27(25)34)33(20-31-26)16-6-15-32(22(2)35)18-24-11-9-23(10-12-24)17-28(36)37-3/h4-5,7-12,19-21,27H,6,13-18,30H2,1-3H3
InChIKeyVXOPTQOVNJSNGB-UHFFFAOYSA-N
MW503.65 g/mol
LogP1.47
Rot. Bonds11

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

methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate (PubChem CID 25106778) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate
PubChem CID25106778
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Namemethyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN(CCCn2cnc3c2=C2C=CC=CC2N(C(C)CCN)C=3)C(C)=O)cc1
InChIInChI=1S/C29H37N5O3/c1-21(13-14-30)34-19-26-29(25-7-4-5-8-27(25)34)33(20-31-26)16-6-15-32(22(2)35)18-24-11-9-23(10-12-24)17-28(36)37-3/h4-5,7-12,19-21,27H,6,13-18,30H2,1-3H3
InChIKeyVXOPTQOVNJSNGB-UHFFFAOYSA-N
XLogP1.47
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate (CID 25106778) is methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CN(CCCn2cnc3c2=C2C=CC=CC2N(C(C)CCN)C=3)C(C)=O)cc1.
What is the InChIKey of methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate?
The InChIKey is VXOPTQOVNJSNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-21(13-14-30)34-19-26-29(25-7-4-5-8-27(25)34)33(20-31-26)16-6-15-32(22(2)35)18-24-11-9-23(10-12-24)17-28(36)37-3/h4-5,7-12,19-21,27H,6,13-18,30H2,1-3H3.
What are the key properties of methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate has a molecular weight of 503.65 g/mol, XLogP of 1.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[acetyl-[3-[5-(4-aminobutan-2-yl)-5aH-imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).