methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate

C24H28N4O3 — CID 147776305

IUPACmethyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)CC1
InChIInChI=1S/C24H28N4O3/c1-16-25-14-22(27(16)2)18-4-5-19-13-26-21(11-20(19)10-18)12-23(29)17-6-8-28(9-7-17)15-24(30)31-3/h4-5,10-11,13-14,17H,6-9,12,15H2,1-3H3
InChIKeyHGXFUIVFEFRUFW-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.94
Rot. Bonds6

About methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate

methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate (PubChem CID 147776305) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
PubChem CID147776305
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Namemethyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)CC1
InChIInChI=1S/C24H28N4O3/c1-16-25-14-22(27(16)2)18-4-5-19-13-26-21(11-20(19)10-18)12-23(29)17-6-8-28(9-7-17)15-24(30)31-3/h4-5,10-11,13-14,17H,6-9,12,15H2,1-3H3
InChIKeyHGXFUIVFEFRUFW-UHFFFAOYSA-N
XLogP2.94
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate (CID 147776305) is methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate is COC(=O)CN1CCC(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3cn2)CC1.
What is the InChIKey of methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate?
The InChIKey is HGXFUIVFEFRUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-25-14-22(27(16)2)18-4-5-19-13-26-21(11-20(19)10-18)12-23(29)17-6-8-28(9-7-17)15-24(30)31-3/h4-5,10-11,13-14,17H,6-9,12,15H2,1-3H3.
What are the key properties of methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate?
methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate has a molecular weight of 420.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate is sourced from PubChem (CID 147776305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).