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

C32H40N6O4 — CID 171343672

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCOCC1
InChIInChI=1S/C32H40N6O4/c1-3-4-13-27-35-29-30(25-11-5-6-12-26(25)34-31(29)33)38(27)15-8-14-37(28(39)22-36-16-18-42-19-17-36)21-23-9-7-10-24(20-23)32(40)41-2/h5-7,9-12,20H,3-4,8,13-19,21-22H2,1-2H3,(H2,33,34)
InChIKeyRUJLNLDUBFNGHF-UHFFFAOYSA-N
MW572.71 g/mol
LogP4.05
Rot. Bonds12

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate (PubChem CID 171343672) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate
PubChem CID171343672
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCOCC1
InChIInChI=1S/C32H40N6O4/c1-3-4-13-27-35-29-30(25-11-5-6-12-26(25)34-31(29)33)38(27)15-8-14-37(28(39)22-36-16-18-42-19-17-36)21-23-9-7-10-24(20-23)32(40)41-2/h5-7,9-12,20H,3-4,8,13-19,21-22H2,1-2H3,(H2,33,34)
InChIKeyRUJLNLDUBFNGHF-UHFFFAOYSA-N
XLogP4.05
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.05
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-morpholin-4-ylacetyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate (CID 171343672) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-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-morpholin-4-ylacetyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCOCC1.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate?
The InChIKey is RUJLNLDUBFNGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-3-4-13-27-35-29-30(25-11-5-6-12-26(25)34-31(29)33)38(27)15-8-14-37(28(39)22-36-16-18-42-19-17-36)21-23-9-7-10-24(20-23)32(40)41-2/h5-7,9-12,20H,3-4,8,13-19,21-22H2,1-2H3,(H2,33,34).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]benzoate has a molecular weight of 572.71 g/mol, XLogP of 4.05, 12 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-morpholin-4-ylacetyl)amino]methyl]benzoate is sourced from PubChem (CID 171343672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).