(8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione

C16H21N3O3 — CID 138713321

IUPAC(8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
SMILESCN(C)C1COCC2[C@@H]1NC(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C16H21N3O3/c1-18(2)12-9-22-10-13-14(12)17-15(20)16(21)19(13)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,17,20)/t12?,13?,14-/m1/s1
InChIKeyCXRVRNROPUFHAY-JXQTWKCFSA-N
MW303.36 g/mol
LogP-0.16
Rot. Bonds3

About (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione

(8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione (PubChem CID 138713321) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name(8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
PubChem CID138713321
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
SMILESCN(C)C1COCC2[C@@H]1NC(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C16H21N3O3/c1-18(2)12-9-22-10-13-14(12)17-15(20)16(21)19(13)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,17,20)/t12?,13?,14-/m1/s1
InChIKeyCXRVRNROPUFHAY-JXQTWKCFSA-N
XLogP-0.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione?
The IUPAC name of (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione (CID 138713321) is (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione.
What is the SMILES notation for (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione?
The canonical SMILES for (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione is CN(C)C1COCC2[C@@H]1NC(=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione?
The InChIKey is CXRVRNROPUFHAY-JXQTWKCFSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18(2)12-9-22-10-13-14(12)17-15(20)16(21)19(13)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,17,20)/t12?,13?,14-/m1/s1.
What are the key properties of (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione?
(8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione has a molecular weight of 303.36 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione is sourced from PubChem (CID 138713321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).