methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate

C16H20N2O3 — CID 53322041

IUPACmethyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C16H20N2O3/c1-16(2)17-9-12-7-5-4-6-11(12)8-13(17)15(20)18(16)10-14(19)21-3/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyLUZXUJWDAWSYPB-ZDUSSCGKSA-N
MW288.35 g/mol
LogP1.16
Rot. Bonds2

About methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate

methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate (PubChem CID 53322041) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate
PubChem CID53322041
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C16H20N2O3/c1-16(2)17-9-12-7-5-4-6-11(12)8-13(17)15(20)18(16)10-14(19)21-3/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyLUZXUJWDAWSYPB-ZDUSSCGKSA-N
XLogP1.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate?
The IUPAC name of methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate (CID 53322041) is methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate?
The canonical SMILES for methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate is COC(=O)CN1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C.
What is the InChIKey of methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate?
The InChIKey is LUZXUJWDAWSYPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2)17-9-12-7-5-4-6-11(12)8-13(17)15(20)18(16)10-14(19)21-3/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate?
methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate has a molecular weight of 288.35 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetate is sourced from PubChem (CID 53322041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).