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

C33H43N7O4 — CID 25106697

IUPACmethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(C)CC1
InChIInChI=1S/C33H43N7O4/c1-37-16-18-38(19-17-37)23-29(41)39(22-25-11-9-24(10-12-25)21-30(42)44-3)14-6-15-40-28(13-20-43-2)36-31-32(40)26-7-4-5-8-27(26)35-33(31)34/h4-5,7-12H,6,13-23H2,1-3H3,(H2,34,35)
InChIKeyJAFVJOPWLXIGNO-UHFFFAOYSA-N
MW601.75 g/mol
LogP2.74
Rot. Bonds13

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

methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate (PubChem CID 25106697) has the molecular formula C33H43N7O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
PubChem CID25106697
Molecular FormulaC33H43N7O4
Molecular Weight601.75 g/mol
Exact Mass601.34
IUPAC Namemethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(C)CC1
InChIInChI=1S/C33H43N7O4/c1-37-16-18-38(19-17-37)23-29(41)39(22-25-11-9-24(10-12-25)21-30(42)44-3)14-6-15-40-28(13-20-43-2)36-31-32(40)26-7-4-5-8-27(26)35-33(31)34/h4-5,7-12H,6,13-23H2,1-3H3,(H2,34,35)
InChIKeyJAFVJOPWLXIGNO-UHFFFAOYSA-N
XLogP2.74
TPSA119.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate (CID 25106697) is methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(C)CC1.
What is the InChIKey of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The InChIKey is JAFVJOPWLXIGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4/c1-37-16-18-38(19-17-37)23-29(41)39(22-25-11-9-24(10-12-25)21-30(42)44-3)14-6-15-40-28(13-20-43-2)36-31-32(40)26-7-4-5-8-27(26)35-33(31)34/h4-5,7-12H,6,13-23H2,1-3H3,(H2,34,35).
What are the key properties of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 601.75 g/mol, XLogP of 2.74, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).