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

C22H27N3O5 — CID 7097282

IUPAC(2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C22H27N3O5/c26-19(23-12-6-9-17(23)21(28)29)10-2-1-5-11-24-20(27)18-13-15-7-3-4-8-16(15)14-25(18)22(24)30/h3-4,7-8,17-18H,1-2,5-6,9-14H2,(H,28,29)/t17-,18-/m0/s1
InChIKeyPNARHJLMOIEDMU-ROUUACIJSA-N
MW413.47 g/mol
LogP2.01
Rot. Bonds7

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

(2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 7097282) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID7097282
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C22H27N3O5/c26-19(23-12-6-9-17(23)21(28)29)10-2-1-5-11-24-20(27)18-13-15-7-3-4-8-16(15)14-25(18)22(24)30/h3-4,7-8,17-18H,1-2,5-6,9-14H2,(H,28,29)/t17-,18-/m0/s1
InChIKeyPNARHJLMOIEDMU-ROUUACIJSA-N
XLogP2.01
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid (CID 7097282) is (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PNARHJLMOIEDMU-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27N3O5/c26-19(23-12-6-9-17(23)21(28)29)10-2-1-5-11-24-20(27)18-13-15-7-3-4-8-16(15)14-25(18)22(24)30/h3-4,7-8,17-18H,1-2,5-6,9-14H2,(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7097282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).