(8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione

C20H37N3O2 — CID 167356836

IUPAC(8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
SMILESCCCCCCCCCCCCCCN1C(=O)[C@@H]2CNCCN2C1=O
InChIInChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-19(24)18-17-21-14-16-22(18)20(23)25/h18,21H,2-17H2,1H3/t18-/m0/s1
InChIKeyOOQQPDNNZDGBEZ-SFHVURJKSA-N
MW351.54 g/mol
LogP3.92
Rot. Bonds13

About (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione

(8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 167356836) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
PubChem CID167356836
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name(8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
SMILESCCCCCCCCCCCCCCN1C(=O)[C@@H]2CNCCN2C1=O
InChIInChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-19(24)18-17-21-14-16-22(18)20(23)25/h18,21H,2-17H2,1H3/t18-/m0/s1
InChIKeyOOQQPDNNZDGBEZ-SFHVURJKSA-N
XLogP3.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.92
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 (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione (CID 167356836) is (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione is CCCCCCCCCCCCCCN1C(=O)[C@@H]2CNCCN2C1=O.
What is the InChIKey of (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is OOQQPDNNZDGBEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-19(24)18-17-21-14-16-22(18)20(23)25/h18,21H,2-17H2,1H3/t18-/m0/s1.
What are the key properties of (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 351.54 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-tetradecyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 167356836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).