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

C31H42N6O2 — CID 25106606

IUPACmethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCN(C)C)Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C31H42N6O2/c1-5-6-12-27-34-29-30(25-10-7-8-11-26(25)33-31(29)32)37(27)18-9-17-36(20-19-35(2)3)22-24-15-13-23(14-16-24)21-28(38)39-4/h7-8,10-11,13-16H,5-6,9,12,17-22H2,1-4H3,(H2,32,33)
InChIKeyXHNJWZRQHYJISF-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.68
Rot. Bonds14

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

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate (PubChem CID 25106606) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate
PubChem CID25106606
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCN(C)C)Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C31H42N6O2/c1-5-6-12-27-34-29-30(25-10-7-8-11-26(25)33-31(29)32)37(27)18-9-17-36(20-19-35(2)3)22-24-15-13-23(14-16-24)21-28(38)39-4/h7-8,10-11,13-16H,5-6,9,12,17-22H2,1-4H3,(H2,32,33)
InChIKeyXHNJWZRQHYJISF-UHFFFAOYSA-N
XLogP4.68
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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)ethyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate (CID 25106606) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCN(C)C)Cc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate?
The InChIKey is XHNJWZRQHYJISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-5-6-12-27-34-29-30(25-10-7-8-11-26(25)33-31(29)32)37(27)18-9-17-36(20-19-35(2)3)22-24-15-13-23(14-16-24)21-28(38)39-4/h7-8,10-11,13-16H,5-6,9,12,17-22H2,1-4H3,(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)ethyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl]acetate has a molecular weight of 530.72 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 8 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)ethyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).