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

C34H46N6O3 — CID 171344793

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(CCC)CCC
InChIInChI=1S/C34H46N6O3/c1-5-8-17-29-37-31-32(27-15-9-10-16-28(27)36-33(31)35)40(29)21-12-20-39(30(41)24-38(18-6-2)19-7-3)23-25-13-11-14-26(22-25)34(42)43-4/h9-11,13-16,22H,5-8,12,17-21,23-24H2,1-4H3,(H2,35,36)
InChIKeySJAWGACGYZYPMN-UHFFFAOYSA-N
MW586.78 g/mol
LogP5.84
Rot. Bonds16

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate (PubChem CID 171344793) has the molecular formula C34H46N6O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate
PubChem CID171344793
Molecular FormulaC34H46N6O3
Molecular Weight586.78 g/mol
Exact Mass586.36
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(CCC)CCC
InChIInChI=1S/C34H46N6O3/c1-5-8-17-29-37-31-32(27-15-9-10-16-28(27)36-33(31)35)40(29)21-12-20-39(30(41)24-38(18-6-2)19-7-3)23-25-13-11-14-26(22-25)34(42)43-4/h9-11,13-16,22H,5-8,12,17-21,23-24H2,1-4H3,(H2,35,36)
InChIKeySJAWGACGYZYPMN-UHFFFAOYSA-N
XLogP5.84
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
Methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 10142320
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-5-carboxylic acid methyl ester
CID 10625050
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
methyl 3-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenylpiperidin-1-yl)carbonyl]benzoate
CID 54583056
Methyl 9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57393761
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
Methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57399010
Methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57402504
Methyl 5-methyl-11-(4-methyl-1,4-diazepan-1-yl)indolo[2,3-b]quinoline-9-carboxylate
CID 71699396
TLR7/8 agonist 6
CID 130289687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate (CID 171344793) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(CCC)CCC.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate?
The InChIKey is SJAWGACGYZYPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O3/c1-5-8-17-29-37-31-32(27-15-9-10-16-28(27)36-33(31)35)40(29)21-12-20-39(30(41)24-38(18-6-2)19-7-3)23-25-13-11-14-26(22-25)34(42)43-4/h9-11,13-16,22H,5-8,12,17-21,23-24H2,1-4H3,(H2,35,36).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate has a molecular weight of 586.78 g/mol, XLogP of 5.84, 16 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-(dipropylamino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171344793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).