tert-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 53236938

IUPACtert-butyl 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)OC(C)(C)C)c1
InChIInChI=1S/C35H48N6O5/c1-7-39(8-2)23-30(42)40(22-25-13-11-14-26(21-25)45-24-31(43)46-35(3,4)5)18-12-19-41-29(17-20-44-6)38-32-33(41)27-15-9-10-16-28(27)37-34(32)36/h9-11,13-16,21H,7-8,12,17-20,22-24H2,1-6H3,(H2,36,37)
InChIKeyJFWNKVUHCAYUIJ-UHFFFAOYSA-N
MW632.81 g/mol
LogP4.84
Rot. Bonds16

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

tert-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 53236938) has the molecular formula C35H48N6O5 and a molecular weight of 632.81 g/mol. Its IUPAC name is tert-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 Nametert-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 CID53236938
Molecular FormulaC35H48N6O5
Molecular Weight632.81 g/mol
Exact Mass632.37
IUPAC Nametert-butyl 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)OC(C)(C)C)c1
InChIInChI=1S/C35H48N6O5/c1-7-39(8-2)23-30(42)40(22-25-13-11-14-26(21-25)45-24-31(43)46-35(3,4)5)18-12-19-41-29(17-20-44-6)38-32-33(41)27-15-9-10-16-28(27)37-34(32)36/h9-11,13-16,21H,7-8,12,17-20,22-24H2,1-6H3,(H2,36,37)
InChIKeyJFWNKVUHCAYUIJ-UHFFFAOYSA-N
XLogP4.84
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of tert-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 tert-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 53236938) is tert-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 tert-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 tert-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 CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-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 JFWNKVUHCAYUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O5/c1-7-39(8-2)23-30(42)40(22-25-13-11-14-26(21-25)45-24-31(43)46-35(3,4)5)18-12-19-41-29(17-20-44-6)38-32-33(41)27-15-9-10-16-28(27)37-34(32)36/h9-11,13-16,21H,7-8,12,17-20,22-24H2,1-6H3,(H2,36,37).
What are the key properties of tert-butyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
tert-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, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-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 53236938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).