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

C30H38N6O3 — CID 171345182

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(C)C
InChIInChI=1S/C30H38N6O3/c1-5-6-15-25-33-27-28(23-13-7-8-14-24(23)32-29(27)31)36(25)17-10-16-35(26(37)20-34(2)3)19-21-11-9-12-22(18-21)30(38)39-4/h7-9,11-14,18H,5-6,10,15-17,19-20H2,1-4H3,(H2,31,32)
InChIKeyVNGSKBPMJPNNHX-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.28
Rot. Bonds12

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate (PubChem CID 171345182) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate
PubChem CID171345182
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(C)C
InChIInChI=1S/C30H38N6O3/c1-5-6-15-25-33-27-28(23-13-7-8-14-24(23)32-29(27)31)36(25)17-10-16-35(26(37)20-34(2)3)19-21-11-9-12-22(18-21)30(38)39-4/h7-9,11-14,18H,5-6,10,15-17,19-20H2,1-4H3,(H2,31,32)
InChIKeyVNGSKBPMJPNNHX-UHFFFAOYSA-N
XLogP4.28
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.28
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-[2-(dimethylamino)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate (CID 171345182) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)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-(dimethylamino)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(C)C.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate?
The InChIKey is VNGSKBPMJPNNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-5-6-15-25-33-27-28(23-13-7-8-14-24(23)32-29(27)31)36(25)17-10-16-35(26(37)20-34(2)3)19-21-11-9-12-22(18-21)30(38)39-4/h7-9,11-14,18H,5-6,10,15-17,19-20H2,1-4H3,(H2,31,32).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]benzoate has a molecular weight of 530.67 g/mol, XLogP of 4.28, 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-(dimethylamino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171345182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).