(5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H13N3O3 — CID 90862318

IUPAC(5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CC[C@@H]2C(=Cc3cn4c(ccc5ccccc54)n3)C(=O)N12
InChIInChI=1S/C19H13N3O3/c23-18-13(15-6-7-16(19(24)25)22(15)18)9-12-10-21-14-4-2-1-3-11(14)5-8-17(21)20-12/h1-5,7-10,15H,6H2,(H,24,25)/t15-/m1/s1
InChIKeyLWSAXBKEGASKCD-OAHLLOKOSA-N
MW331.33 g/mol
LogP2.45
Rot. Bonds2

About (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 90862318) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID90862318
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name(5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CC[C@@H]2C(=Cc3cn4c(ccc5ccccc54)n3)C(=O)N12
InChIInChI=1S/C19H13N3O3/c23-18-13(15-6-7-16(19(24)25)22(15)18)9-12-10-21-14-4-2-1-3-11(14)5-8-17(21)20-12/h1-5,7-10,15H,6H2,(H,24,25)/t15-/m1/s1
InChIKeyLWSAXBKEGASKCD-OAHLLOKOSA-N
XLogP2.45
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 90862318) is (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CC[C@@H]2C(=Cc3cn4c(ccc5ccccc54)n3)C(=O)N12.
What is the InChIKey of (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LWSAXBKEGASKCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H13N3O3/c23-18-13(15-6-7-16(19(24)25)22(15)18)9-12-10-21-14-4-2-1-3-11(14)5-8-17(21)20-12/h1-5,7-10,15H,6H2,(H,24,25)/t15-/m1/s1.
What are the key properties of (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 90862318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).