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

C19H25N3O4 — CID 53317696

IUPACmethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(N)=O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C19H25N3O4/c1-19(2)21-11-13-7-5-4-6-12(13)10-15(21)17(24)22(19)14(18(25)26-3)8-9-16(20)23/h4-7,14-15H,8-11H2,1-3H3,(H2,20,23)/t14-,15-/m0/s1
InChIKeySYJWKQXGCYCUHA-GJZGRUSLSA-N
MW359.43 g/mol
LogP0.80
Rot. Bonds5

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

methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate (PubChem CID 53317696) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 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]-5-amino-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate
PubChem CID53317696
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(N)=O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C19H25N3O4/c1-19(2)21-11-13-7-5-4-6-12(13)10-15(21)17(24)22(19)14(18(25)26-3)8-9-16(20)23/h4-7,14-15H,8-11H2,1-3H3,(H2,20,23)/t14-,15-/m0/s1
InChIKeySYJWKQXGCYCUHA-GJZGRUSLSA-N
XLogP0.80
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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]-5-amino-5-oxopentanoate?
The IUPAC name of methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate (CID 53317696) is methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate.
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]-5-amino-5-oxopentanoate?
The canonical SMILES for methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate is COC(=O)[C@H](CCC(N)=O)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]-5-amino-5-oxopentanoate?
The InChIKey is SYJWKQXGCYCUHA-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2)21-11-13-7-5-4-6-12(13)10-15(21)17(24)22(19)14(18(25)26-3)8-9-16(20)23/h4-7,14-15H,8-11H2,1-3H3,(H2,20,23)/t14-,15-/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]-5-amino-5-oxopentanoate?
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate has a molecular weight of 359.43 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-5-amino-5-oxopentanoate is sourced from PubChem (CID 53317696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).