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

C33H42N6O3 — CID 171351435

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCCC1
InChIInChI=1S/C33H42N6O3/c1-3-4-16-28-36-30-31(26-14-6-7-15-27(26)35-32(30)34)39(28)20-11-19-38(29(40)23-37-17-8-5-9-18-37)22-24-12-10-13-25(21-24)33(41)42-2/h6-7,10,12-15,21H,3-5,8-9,11,16-20,22-23H2,1-2H3,(H2,34,35)
InChIKeyFPQCJCHZZNACPN-UHFFFAOYSA-N
MW570.74 g/mol
LogP5.20
Rot. Bonds12

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate (PubChem CID 171351435) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate
PubChem CID171351435
Molecular FormulaC33H42N6O3
Molecular Weight570.74 g/mol
Exact Mass570.33
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCCC1
InChIInChI=1S/C33H42N6O3/c1-3-4-16-28-36-30-31(26-14-6-7-15-27(26)35-32(30)34)39(28)20-11-19-38(29(40)23-37-17-8-5-9-18-37)22-24-12-10-13-25(21-24)33(41)42-2/h6-7,10,12-15,21H,3-5,8-9,11,16-20,22-23H2,1-2H3,(H2,34,35)
InChIKeyFPQCJCHZZNACPN-UHFFFAOYSA-N
XLogP5.20
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate
CID 171345993
methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
CID 25106348
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 25106692
methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate
CID 53238292
methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate
CID 91351301
2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid
CID 67223685
ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate
CID 171347370
2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid
CID 67224031
2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 67223563
methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 164869569
methyl 4-amino-2-butyl-1-[2-(dimethylamino)ethyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 171647408
methyl 4-amino-2-butyl-1-(5-methoxy-5-oxopentyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289685

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate (CID 171351435) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCCC1.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate?
The InChIKey is FPQCJCHZZNACPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3/c1-3-4-16-28-36-30-31(26-14-6-7-15-27(26)35-32(30)34)39(28)20-11-19-38(29(40)23-37-17-8-5-9-18-37)22-24-12-10-13-25(21-24)33(41)42-2/h6-7,10,12-15,21H,3-5,8-9,11,16-20,22-23H2,1-2H3,(H2,34,35).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate has a molecular weight of 570.74 g/mol, XLogP of 5.20, 12 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-(2-piperidin-1-ylacetyl)amino]methyl]benzoate is sourced from PubChem (CID 171351435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).