6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid

C17H20N2O4 — CID 7096678

IUPAC6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C17H20N2O4/c20-15(21)8-2-1-5-9-18-16(22)14-10-12-6-3-4-7-13(12)11-19(14)17(18)23/h3-4,6-7,14H,1-2,5,8-11H2,(H,20,21)/t14-/m0/s1
InChIKeyOAXNHNUNWHXGMK-AWEZNQCLSA-N
MW316.36 g/mol
LogP2.02
Rot. Bonds6

About 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid

6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid (PubChem CID 7096678) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid
PubChem CID7096678
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C17H20N2O4/c20-15(21)8-2-1-5-9-18-16(22)14-10-12-6-3-4-7-13(12)11-19(14)17(18)23/h3-4,6-7,14H,1-2,5,8-11H2,(H,20,21)/t14-/m0/s1
InChIKeyOAXNHNUNWHXGMK-AWEZNQCLSA-N
XLogP2.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid?
The IUPAC name of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid (CID 7096678) is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid?
The canonical SMILES for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid?
The InChIKey is OAXNHNUNWHXGMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15(21)8-2-1-5-9-18-16(22)14-10-12-6-3-4-7-13(12)11-19(14)17(18)23/h3-4,6-7,14H,1-2,5,8-11H2,(H,20,21)/t14-/m0/s1.
What are the key properties of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid?
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid is sourced from PubChem (CID 7096678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).