butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate

C35H48N6O5 — CID 53236714

IUPACbutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIInChI=1S/C35H48N6O5/c1-5-8-20-45-32(43)25-46-27-14-11-13-26(22-27)23-40(31(42)24-39(6-2)7-3)18-12-19-41-30(17-21-44-4)38-33-34(41)28-15-9-10-16-29(28)37-35(33)36/h9-11,13-16,22H,5-8,12,17-21,23-25H2,1-4H3,(H2,36,37)
InChIKeyGHZRHZVQIHFVLN-UHFFFAOYSA-N
MW632.81 g/mol
LogP4.84
Rot. Bonds19

About butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate

butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (PubChem CID 53236714) has the molecular formula C35H48N6O5 and a molecular weight of 632.81 g/mol. Its IUPAC name is butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
PubChem CID53236714
Molecular FormulaC35H48N6O5
Molecular Weight632.81 g/mol
Exact Mass632.37
IUPAC Namebutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIInChI=1S/C35H48N6O5/c1-5-8-20-45-32(43)25-46-27-14-11-13-26(22-27)23-40(31(42)24-39(6-2)7-3)18-12-19-41-30(17-21-44-4)38-33-34(41)28-15-9-10-16-29(28)37-35(33)36/h9-11,13-16,22H,5-8,12,17-21,23-25H2,1-4H3,(H2,36,37)
InChIKeyGHZRHZVQIHFVLN-UHFFFAOYSA-N
XLogP4.84
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.81
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The IUPAC name of butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (CID 53236714) is butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is CCCCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1.
What is the InChIKey of butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The InChIKey is GHZRHZVQIHFVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O5/c1-5-8-20-45-32(43)25-46-27-14-11-13-26(22-27)23-40(31(42)24-39(6-2)7-3)18-12-19-41-30(17-21-44-4)38-33-34(41)28-15-9-10-16-29(28)37-35(33)36/h9-11,13-16,22H,5-8,12,17-21,23-25H2,1-4H3,(H2,36,37).
What are the key properties of butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate has a molecular weight of 632.81 g/mol, XLogP of 4.84, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53236714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).