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

C33H44N6O6 — CID 53236250

IUPACmethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(OC)c(OCC(=O)OC)c1
InChIInChI=1S/C33H44N6O6/c1-6-37(7-2)21-29(40)38(20-23-13-14-26(43-4)27(19-23)45-22-30(41)44-5)16-10-17-39-28(15-18-42-3)36-31-32(39)24-11-8-9-12-25(24)35-33(31)34/h8-9,11-14,19H,6-7,10,15-18,20-22H2,1-5H3,(H2,34,35)
InChIKeyUXLUCWIKVPBEJH-UHFFFAOYSA-N
MW620.75 g/mol
LogP3.68
Rot. Bonds17

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

methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate (PubChem CID 53236250) has the molecular formula C33H44N6O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate
PubChem CID53236250
Molecular FormulaC33H44N6O6
Molecular Weight620.75 g/mol
Exact Mass620.33
IUPAC Namemethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(OC)c(OCC(=O)OC)c1
InChIInChI=1S/C33H44N6O6/c1-6-37(7-2)21-29(40)38(20-23-13-14-26(43-4)27(19-23)45-22-30(41)44-5)16-10-17-39-28(15-18-42-3)36-31-32(39)24-11-8-9-12-25(24)35-33(31)34/h8-9,11-14,19H,6-7,10,15-18,20-22H2,1-5H3,(H2,34,35)
InChIKeyUXLUCWIKVPBEJH-UHFFFAOYSA-N
XLogP3.68
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate (CID 53236250) is methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(OC)c(OCC(=O)OC)c1.
What is the InChIKey of methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is UXLUCWIKVPBEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O6/c1-6-37(7-2)21-29(40)38(20-23-13-14-26(43-4)27(19-23)45-22-30(41)44-5)16-10-17-39-28(15-18-42-3)36-31-32(39)24-11-8-9-12-25(24)35-33(31)34/h8-9,11-14,19H,6-7,10,15-18,20-22H2,1-5H3,(H2,34,35).
What are the key properties of methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 620.75 g/mol, XLogP of 3.68, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 53236250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).