(8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C18H22N4O3 — CID 50976036

IUPAC(8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCc1cc2nc(CN3CC(=O)N4CC[C@@H](O)C[C@H]4C3=O)[nH]c2cc1C
InChIInChI=1S/C18H22N4O3/c1-10-5-13-14(6-11(10)2)20-16(19-13)8-21-9-17(24)22-4-3-12(23)7-15(22)18(21)25/h5-6,12,15,23H,3-4,7-9H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyGKEKZYKLNPIYHJ-DOMZBBRYSA-N
MW342.40 g/mol
LogP0.87
Rot. Bonds2

About (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 50976036) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID50976036
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCc1cc2nc(CN3CC(=O)N4CC[C@@H](O)C[C@H]4C3=O)[nH]c2cc1C
InChIInChI=1S/C18H22N4O3/c1-10-5-13-14(6-11(10)2)20-16(19-13)8-21-9-17(24)22-4-3-12(23)7-15(22)18(21)25/h5-6,12,15,23H,3-4,7-9H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyGKEKZYKLNPIYHJ-DOMZBBRYSA-N
XLogP0.87
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 50976036) is (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is Cc1cc2nc(CN3CC(=O)N4CC[C@@H](O)C[C@H]4C3=O)[nH]c2cc1C.
What is the InChIKey of (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is GKEKZYKLNPIYHJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-10-5-13-14(6-11(10)2)20-16(19-13)8-21-9-17(24)22-4-3-12(23)7-15(22)18(21)25/h5-6,12,15,23H,3-4,7-9H2,1-2H3,(H,19,20)/t12-,15+/m1/s1.
What are the key properties of (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 342.40 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 50976036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).