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

C34H46N6O5 — CID 52950735

IUPACmethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC(C)(C)C(=O)OC)c1
InChIInChI=1S/C34H46N6O5/c1-7-38(8-2)23-29(41)39(22-24-13-11-14-25(21-24)45-34(3,4)33(42)44-6)18-12-19-40-28(17-20-43-5)37-30-31(40)26-15-9-10-16-27(26)36-32(30)35/h9-11,13-16,21H,7-8,12,17-20,22-23H2,1-6H3,(H2,35,36)
InChIKeyJTZSUGHBUJWMQW-UHFFFAOYSA-N
MW618.78 g/mol
LogP4.45
Rot. Bonds16

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

methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 52950735) 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]-2-methylpropanoate.

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]-2-methylpropanoate
PubChem CID52950735
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]-2-methylpropanoate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC(C)(C)C(=O)OC)c1
InChIInChI=1S/C34H46N6O5/c1-7-38(8-2)23-29(41)39(22-24-13-11-14-25(21-24)45-34(3,4)33(42)44-6)18-12-19-40-28(17-20-43-5)37-30-31(40)26-15-9-10-16-27(26)36-32(30)35/h9-11,13-16,21H,7-8,12,17-20,22-23H2,1-6H3,(H2,35,36)
InChIKeyJTZSUGHBUJWMQW-UHFFFAOYSA-N
XLogP4.45
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

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

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

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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]-2-methylpropanoate?
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]-2-methylpropanoate (CID 52950735) is methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]-2-methylpropanoate.
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]-2-methylpropanoate?
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]-2-methylpropanoate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC(C)(C)C(=O)OC)c1.
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]-2-methylpropanoate?
The InChIKey is JTZSUGHBUJWMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O5/c1-7-38(8-2)23-29(41)39(22-24-13-11-14-25(21-24)45-34(3,4)33(42)44-6)18-12-19-40-28(17-20-43-5)37-30-31(40)26-15-9-10-16-27(26)36-32(30)35/h9-11,13-16,21H,7-8,12,17-20,22-23H2,1-6H3,(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]-2-methylpropanoate?
methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 618.78 g/mol, XLogP of 4.45, 16 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]-2-methylpropanoate is sourced from PubChem (CID 52950735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).