(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate

C20H24N3O5- — CID 7097256

IUPAC(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)[O-]
InChIInChI=1S/C20H25N3O5/c1-12(2)9-15(19(26)27)21-17(24)7-8-22-18(25)16-10-13-5-3-4-6-14(13)11-23(16)20(22)28/h3-6,12,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27)/p-1/t15-,16+/m1/s1
InChIKeyGQSXRBLWEBFBER-CVEARBPZSA-M
MW386.43 g/mol
LogP0.05
Rot. Bonds7

About (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate

(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate (PubChem CID 7097256) has the molecular formula C20H24N3O5- and a molecular weight of 386.43 g/mol. Its IUPAC name is (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Name(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate
PubChem CID7097256
Molecular FormulaC20H24N3O5-
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)[O-]
InChIInChI=1S/C20H25N3O5/c1-12(2)9-15(19(26)27)21-17(24)7-8-22-18(25)16-10-13-5-3-4-6-14(13)11-23(16)20(22)28/h3-6,12,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27)/p-1/t15-,16+/m1/s1
InChIKeyGQSXRBLWEBFBER-CVEARBPZSA-M
XLogP0.05
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate?
The IUPAC name of (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate (CID 7097256) is (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate.
What is the SMILES notation for (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate?
The canonical SMILES for (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate is CC(C)C[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)[O-].
What is the InChIKey of (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate?
The InChIKey is GQSXRBLWEBFBER-CVEARBPZSA-M. The full InChI is InChI=1S/C20H25N3O5/c1-12(2)9-15(19(26)27)21-17(24)7-8-22-18(25)16-10-13-5-3-4-6-14(13)11-23(16)20(22)28/h3-6,12,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27)/p-1/t15-,16+/m1/s1.
What are the key properties of (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate?
(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate has a molecular weight of 386.43 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 7097256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).