(2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid

C19H21N3O5 — CID 7097339

IUPAC(2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C19H21N3O5/c23-16(20-8-3-6-14(20)18(25)26)7-9-21-17(24)15-10-12-4-1-2-5-13(12)11-22(15)19(21)27/h1-2,4-5,14-15H,3,6-11H2,(H,25,26)/t14-,15-/m0/s1
InChIKeyWYKMLHCHJWMDNM-GJZGRUSLSA-N
MW371.39 g/mol
LogP0.84
Rot. Bonds4

About (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 7097339) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID7097339
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C19H21N3O5/c23-16(20-8-3-6-14(20)18(25)26)7-9-21-17(24)15-10-12-4-1-2-5-13(12)11-22(15)19(21)27/h1-2,4-5,14-15H,3,6-11H2,(H,25,26)/t14-,15-/m0/s1
InChIKeyWYKMLHCHJWMDNM-GJZGRUSLSA-N
XLogP0.84
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid (CID 7097339) is (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WYKMLHCHJWMDNM-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-16(20-8-3-6-14(20)18(25)26)7-9-21-17(24)15-10-12-4-1-2-5-13(12)11-22(15)19(21)27/h1-2,4-5,14-15H,3,6-11H2,(H,25,26)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7097339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).