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

C36H47N7O4 — CID 171349603

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C36H47N7O4/c1-5-6-15-30-39-32-33(28-13-7-8-14-29(28)38-34(32)37)43(30)19-10-18-42(23-25-11-9-12-27(22-25)36(46)47-4)31(44)24-41-20-16-26(17-21-41)35(45)40(2)3/h7-9,11-14,22,26H,5-6,10,15-21,23-24H2,1-4H3,(H2,37,38)
InChIKeyCFNSDIZGZSYDIN-UHFFFAOYSA-N
MW641.82 g/mol
LogP4.51
Rot. Bonds13

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 171349603) has the molecular formula C36H47N7O4 and a molecular weight of 641.82 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate
PubChem CID171349603
Molecular FormulaC36H47N7O4
Molecular Weight641.82 g/mol
Exact Mass641.37
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C36H47N7O4/c1-5-6-15-30-39-32-33(28-13-7-8-14-29(28)38-34(32)37)43(30)19-10-18-42(23-25-11-9-12-27(22-25)36(46)47-4)31(44)24-41-20-16-26(17-21-41)35(45)40(2)3/h7-9,11-14,22,26H,5-6,10,15-21,23-24H2,1-4H3,(H2,37,38)
InChIKeyCFNSDIZGZSYDIN-UHFFFAOYSA-N
XLogP4.51
TPSA126.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.82
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate (CID 171349603) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]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-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate?
The InChIKey is CFNSDIZGZSYDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O4/c1-5-6-15-30-39-32-33(28-13-7-8-14-29(28)38-34(32)37)43(30)19-10-18-42(23-25-11-9-12-27(22-25)36(46)47-4)31(44)24-41-20-16-26(17-21-41)35(45)40(2)3/h7-9,11-14,22,26H,5-6,10,15-21,23-24H2,1-4H3,(H2,37,38).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 641.82 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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-[4-(dimethylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171349603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).