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

C17H22N2O3 — CID 53316799

IUPACmethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C17H22N2O3/c1-11(16(21)22-4)19-15(20)14-9-12-7-5-6-8-13(12)10-18(14)17(19,2)3/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m0/s1
InChIKeyQFMMTTQWMQGZJT-FZMZJTMJSA-N
MW302.37 g/mol
LogP1.55
Rot. Bonds2

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

methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate (PubChem CID 53316799) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate
PubChem CID53316799
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C17H22N2O3/c1-11(16(21)22-4)19-15(20)14-9-12-7-5-6-8-13(12)10-18(14)17(19,2)3/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m0/s1
InChIKeyQFMMTTQWMQGZJT-FZMZJTMJSA-N
XLogP1.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate (CID 53316799) is methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate is COC(=O)[C@H](C)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C.
What is the InChIKey of methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate?
The InChIKey is QFMMTTQWMQGZJT-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(16(21)22-4)19-15(20)14-9-12-7-5-6-8-13(12)10-18(14)17(19,2)3/h5-8,11,14H,9-10H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate?
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate has a molecular weight of 302.37 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoate is sourced from PubChem (CID 53316799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).