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

C34H46N6O5 — CID 53236253

IUPACmethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate
SMILESCCC(Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1)C(=O)OC
InChIInChI=1S/C34H46N6O5/c1-6-28(34(42)44-5)45-25-14-11-13-24(21-25)22-39(30(41)23-38(7-2)8-3)18-12-19-40-29(17-20-43-4)37-31-32(40)26-15-9-10-16-27(26)36-33(31)35/h9-11,13-16,21,28H,6-8,12,17-20,22-23H2,1-5H3,(H2,35,36)
InChIKeyZQULEGSEPFXJEX-UHFFFAOYSA-N
MW618.78 g/mol
LogP4.45
Rot. Bonds17

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

methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate (PubChem CID 53236253) has the molecular formula C34H46N6O5 and a molecular weight of 618.78 g/mol. Its IUPAC name is methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate
PubChem CID53236253
Molecular FormulaC34H46N6O5
Molecular Weight618.78 g/mol
Exact Mass618.35
IUPAC Namemethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate
SMILESCCC(Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1)C(=O)OC
InChIInChI=1S/C34H46N6O5/c1-6-28(34(42)44-5)45-25-14-11-13-24(21-25)22-39(30(41)23-38(7-2)8-3)18-12-19-40-29(17-20-43-4)37-31-32(40)26-15-9-10-16-27(26)36-33(31)35/h9-11,13-16,21,28H,6-8,12,17-20,22-23H2,1-5H3,(H2,35,36)
InChIKeyZQULEGSEPFXJEX-UHFFFAOYSA-N
XLogP4.45
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate?
The IUPAC name of methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate (CID 53236253) is methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate?
The canonical SMILES for methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate is CCC(Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1)C(=O)OC.
What is the InChIKey of methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate?
The InChIKey is ZQULEGSEPFXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O5/c1-6-28(34(42)44-5)45-25-14-11-13-24(21-25)22-39(30(41)23-38(7-2)8-3)18-12-19-40-29(17-20-43-4)37-31-32(40)26-15-9-10-16-27(26)36-33(31)35/h9-11,13-16,21,28H,6-8,12,17-20,22-23H2,1-5H3,(H2,35,36).
What are the key properties of methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate?
methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate has a molecular weight of 618.78 g/mol, XLogP of 4.45, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]butanoate is sourced from PubChem (CID 53236253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).