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

C23H26N2O3 — CID 53316800

IUPACmethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C23H26N2O3/c1-23(2)24-15-18-12-8-7-11-17(18)14-19(24)21(26)25(23)20(22(27)28-3)13-16-9-5-4-6-10-16/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyXJHWRIGSWYOTNN-PMACEKPBSA-N
MW378.47 g/mol
LogP2.78
Rot. Bonds4

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

methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate (PubChem CID 53316800) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 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]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate
PubChem CID53316800
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C23H26N2O3/c1-23(2)24-15-18-12-8-7-11-17(18)14-19(24)21(26)25(23)20(22(27)28-3)13-16-9-5-4-6-10-16/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyXJHWRIGSWYOTNN-PMACEKPBSA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.78
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]-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid
CID 51346938
methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate
CID 24951343
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate
CID 24951346
methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate
CID 22836880
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684
methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate
CID 110193794
methyl 2-(3-amino-2-oxo-4-phenylazetidin-1-yl)-3-phenylpropanoate
CID 20522477
methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 7096935

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]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate (CID 53316800) is methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate.
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]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)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]-3-phenylpropanoate?
The InChIKey is XJHWRIGSWYOTNN-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2)24-15-18-12-8-7-11-17(18)14-19(24)21(26)25(23)20(22(27)28-3)13-16-9-5-4-6-10-16/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/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]-3-phenylpropanoate?
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate has a molecular weight of 378.47 g/mol, XLogP of 2.78, 4 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]-3-phenylpropanoate is sourced from PubChem (CID 53316800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).