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

C15H18N2O3 — CID 51346937

IUPAC2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid
SMILESCC1(C)N(CC(=O)O)C(=O)[C@@H]2Cc3ccccc3CN21
InChIInChI=1S/C15H18N2O3/c1-15(2)16-8-11-6-4-3-5-10(11)7-12(16)14(20)17(15)9-13(18)19/h3-6,12H,7-9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyUKELIXHDWNGSGR-LBPRGKRZSA-N
MW274.32 g/mol
LogP1.08
Rot. Bonds2

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

2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid (PubChem CID 51346937) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid
PubChem CID51346937
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid
SMILESCC1(C)N(CC(=O)O)C(=O)[C@@H]2Cc3ccccc3CN21
InChIInChI=1S/C15H18N2O3/c1-15(2)16-8-11-6-4-3-5-10(11)7-12(16)14(20)17(15)9-13(18)19/h3-6,12H,7-9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyUKELIXHDWNGSGR-LBPRGKRZSA-N
XLogP1.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid (CID 51346937) is 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid is CC1(C)N(CC(=O)O)C(=O)[C@@H]2Cc3ccccc3CN21.
What is the InChIKey of 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid?
The InChIKey is UKELIXHDWNGSGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2)16-8-11-6-4-3-5-10(11)7-12(16)14(20)17(15)9-13(18)19/h3-6,12H,7-9H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid?
2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 51346937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).