methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate

C32H42N6O2 — CID 171345335

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C1CCN(C)CC1
InChIInChI=1S/C32H42N6O2/c1-4-5-14-28-35-29-30(26-12-6-7-13-27(26)34-31(29)33)38(28)18-9-17-37(25-15-19-36(2)20-16-25)22-23-10-8-11-24(21-23)32(39)40-3/h6-8,10-13,21,25H,4-5,9,14-20,22H2,1-3H3,(H2,33,34)
InChIKeyYWOXMDNIYMGQOK-UHFFFAOYSA-N
MW542.73 g/mol
LogP5.28
Rot. Bonds11

About methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate (PubChem CID 171345335) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate
PubChem CID171345335
Molecular FormulaC32H42N6O2
Molecular Weight542.73 g/mol
Exact Mass542.34
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C1CCN(C)CC1
InChIInChI=1S/C32H42N6O2/c1-4-5-14-28-35-29-30(26-12-6-7-13-27(26)34-31(29)33)38(28)18-9-17-37(25-15-19-36(2)20-16-25)22-23-10-8-11-24(21-23)32(39)40-3/h6-8,10-13,21,25H,4-5,9,14-20,22H2,1-3H3,(H2,33,34)
InChIKeyYWOXMDNIYMGQOK-UHFFFAOYSA-N
XLogP5.28
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate (CID 171345335) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C1CCN(C)CC1.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate?
The InChIKey is YWOXMDNIYMGQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O2/c1-4-5-14-28-35-29-30(26-12-6-7-13-27(26)34-31(29)33)38(28)18-9-17-37(25-15-19-36(2)20-16-25)22-23-10-8-11-24(21-23)32(39)40-3/h6-8,10-13,21,25H,4-5,9,14-20,22H2,1-3H3,(H2,33,34).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate has a molecular weight of 542.73 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 171345335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).