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

C19H24N2O5 — CID 53324727

IUPACdimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C19H24N2O5/c1-19(2)20-11-13-8-6-5-7-12(13)9-14(20)17(23)21(19)15(18(24)26-4)10-16(22)25-3/h5-8,14-15H,9-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyYXETYRZWGGEATL-GJZGRUSLSA-N
MW360.41 g/mol
LogP1.10
Rot. Bonds4

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

dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate (PubChem CID 53324727) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate
PubChem CID53324727
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namedimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C19H24N2O5/c1-19(2)20-11-13-8-6-5-7-12(13)9-14(20)17(23)21(19)15(18(24)26-4)10-16(22)25-3/h5-8,14-15H,9-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyYXETYRZWGGEATL-GJZGRUSLSA-N
XLogP1.10
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate (CID 53324727) is dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate is COC(=O)C[C@@H](C(=O)OC)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C.
What is the InChIKey of dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate?
The InChIKey is YXETYRZWGGEATL-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-19(2)20-11-13-8-6-5-7-12(13)9-14(20)17(23)21(19)15(18(24)26-4)10-16(22)25-3/h5-8,14-15H,9-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate?
dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate has a molecular weight of 360.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]butanedioate is sourced from PubChem (CID 53324727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).