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

C36H48N6O6 — CID 53236713

IUPACoxan-4-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCOCC2)c1
InChIInChI=1S/C36H48N6O6/c1-4-40(5-2)24-32(43)41(23-26-10-8-11-28(22-26)47-25-33(44)48-27-14-20-46-21-15-27)17-9-18-42-31(16-19-45-3)39-34-35(42)29-12-6-7-13-30(29)38-36(34)37/h6-8,10-13,22,27H,4-5,9,14-21,23-25H2,1-3H3,(H2,37,38)
InChIKeyJMTQZVKYMYRIOV-UHFFFAOYSA-N
MW660.82 g/mol
LogP4.22
Rot. Bonds17

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

oxan-4-yl 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 53236713) has the molecular formula C36H48N6O6 and a molecular weight of 660.82 g/mol. Its IUPAC name is oxan-4-yl 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 Nameoxan-4-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
PubChem CID53236713
Molecular FormulaC36H48N6O6
Molecular Weight660.82 g/mol
Exact Mass660.36
IUPAC Nameoxan-4-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCOCC2)c1
InChIInChI=1S/C36H48N6O6/c1-4-40(5-2)24-32(43)41(23-26-10-8-11-28(22-26)47-25-33(44)48-27-14-20-46-21-15-27)17-9-18-42-31(16-19-45-3)39-34-35(42)29-12-6-7-13-30(29)38-36(34)37/h6-8,10-13,22,27H,4-5,9,14-21,23-25H2,1-3H3,(H2,37,38)
InChIKeyJMTQZVKYMYRIOV-UHFFFAOYSA-N
XLogP4.22
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 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 oxan-4-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (CID 53236713) is oxan-4-yl 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 oxan-4-yl 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 oxan-4-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCOCC2)c1.
What is the InChIKey of oxan-4-yl 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 JMTQZVKYMYRIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O6/c1-4-40(5-2)24-32(43)41(23-26-10-8-11-28(22-26)47-25-33(44)48-27-14-20-46-21-15-27)17-9-18-42-31(16-19-45-3)39-34-35(42)29-12-6-7-13-30(29)38-36(34)37/h6-8,10-13,22,27H,4-5,9,14-21,23-25H2,1-3H3,(H2,37,38).
What are the key properties of oxan-4-yl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
oxan-4-yl 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 660.82 g/mol, XLogP of 4.22, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 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 53236713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).