propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate

C32H41FN6O5 — CID 53237165

IUPACpropan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1F)C(=O)CN(C)C
InChIInChI=1S/C32H41FN6O5/c1-21(2)44-28(41)20-43-25-13-8-10-22(29(25)33)18-38(27(40)19-37(3)4)15-9-16-39-26(14-17-42-5)36-30-31(39)23-11-6-7-12-24(23)35-32(30)34/h6-8,10-13,21H,9,14-20H2,1-5H3,(H2,34,35)
InChIKeyCDPXCLHUPZEOQN-UHFFFAOYSA-N
MW608.72 g/mol
LogP3.81
Rot. Bonds15

About propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate

propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53237165) has the molecular formula C32H41FN6O5 and a molecular weight of 608.72 g/mol. Its IUPAC name is propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
PubChem CID53237165
Molecular FormulaC32H41FN6O5
Molecular Weight608.72 g/mol
Exact Mass608.31
IUPAC Namepropan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1F)C(=O)CN(C)C
InChIInChI=1S/C32H41FN6O5/c1-21(2)44-28(41)20-43-25-13-8-10-22(29(25)33)18-38(27(40)19-37(3)4)15-9-16-39-26(14-17-42-5)36-30-31(39)23-11-6-7-12-24(23)35-32(30)34/h6-8,10-13,21H,9,14-20H2,1-5H3,(H2,34,35)
InChIKeyCDPXCLHUPZEOQN-UHFFFAOYSA-N
XLogP3.81
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate (CID 53237165) is propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1F)C(=O)CN(C)C.
What is the InChIKey of propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
The InChIKey is CDPXCLHUPZEOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O5/c1-21(2)44-28(41)20-43-25-13-8-10-22(29(25)33)18-38(27(40)19-37(3)4)15-9-16-39-26(14-17-42-5)36-30-31(39)23-11-6-7-12-24(23)35-32(30)34/h6-8,10-13,21H,9,14-20H2,1-5H3,(H2,34,35).
What are the key properties of propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 608.72 g/mol, XLogP of 3.81, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53237165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).