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

C33H43FN6O5 — CID 53237373

IUPACpropan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate
SMILESCCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1F
InChIInChI=1S/C33H43FN6O5/c1-6-38(4)20-28(41)39(19-23-11-9-14-26(30(23)34)44-21-29(42)45-22(2)3)16-10-17-40-27(15-18-43-5)37-31-32(40)24-12-7-8-13-25(24)36-33(31)35/h7-9,11-14,22H,6,10,15-21H2,1-5H3,(H2,35,36)
InChIKeyVQWNMQQAVRHLKP-UHFFFAOYSA-N
MW622.74 g/mol
LogP4.20
Rot. Bonds16

About propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53237373) has the molecular formula C33H43FN6O5 and a molecular weight of 622.74 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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate
PubChem CID53237373
Molecular FormulaC33H43FN6O5
Molecular Weight622.74 g/mol
Exact Mass622.33
IUPAC Namepropan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate
SMILESCCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1F
InChIInChI=1S/C33H43FN6O5/c1-6-38(4)20-28(41)39(19-23-11-9-14-26(30(23)34)44-21-29(42)45-22(2)3)16-10-17-40-27(15-18-43-5)37-31-32(40)24-12-7-8-13-25(24)36-33(31)35/h7-9,11-14,22H,6,10,15-21H2,1-5H3,(H2,35,36)
InChIKeyVQWNMQQAVRHLKP-UHFFFAOYSA-N
XLogP4.20
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 54.20
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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate (CID 53237373) is propan-2-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate is CCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1F.
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-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate?
The InChIKey is VQWNMQQAVRHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN6O5/c1-6-38(4)20-28(41)39(19-23-11-9-14-26(30(23)34)44-21-29(42)45-22(2)3)16-10-17-40-27(15-18-43-5)37-31-32(40)24-12-7-8-13-25(24)36-33(31)35/h7-9,11-14,22H,6,10,15-21H2,1-5H3,(H2,35,36).
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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 622.74 g/mol, XLogP of 4.20, 16 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-[ethyl(methyl)amino]acetyl]amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53237373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).