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

C31H40N6O4 — CID 53237600

IUPACmethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN(C)C
InChIInChI=1S/C31H40N6O4/c1-5-6-12-26-34-29-30(24-10-7-8-11-25(24)33-31(29)32)37(26)18-9-17-36(27(38)20-35(2)3)19-22-13-15-23(16-14-22)41-21-28(39)40-4/h7-8,10-11,13-16H,5-6,9,12,17-21H2,1-4H3,(H2,32,33)
InChIKeyDKEOWAVICSKRMP-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.04
Rot. Bonds14

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

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate (PubChem CID 53237600) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate
PubChem CID53237600
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN(C)C
InChIInChI=1S/C31H40N6O4/c1-5-6-12-26-34-29-30(24-10-7-8-11-25(24)33-31(29)32)37(26)18-9-17-36(27(38)20-35(2)3)19-22-13-15-23(16-14-22)41-21-28(39)40-4/h7-8,10-11,13-16H,5-6,9,12,17-21H2,1-4H3,(H2,32,33)
InChIKeyDKEOWAVICSKRMP-UHFFFAOYSA-N
XLogP4.04
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate (CID 53237600) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN(C)C.
What is the InChIKey of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate?
The InChIKey is DKEOWAVICSKRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-5-6-12-26-34-29-30(24-10-7-8-11-25(24)33-31(29)32)37(26)18-9-17-36(27(38)20-35(2)3)19-22-13-15-23(16-14-22)41-21-28(39)40-4/h7-8,10-11,13-16H,5-6,9,12,17-21H2,1-4H3,(H2,32,33).
What are the key properties of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate?
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate has a molecular weight of 560.70 g/mol, XLogP of 4.04, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53237600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).