(9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

C18H23N5O3 — CID 95220111

IUPAC(9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCN1CCN2CCN(C(=O)c3ccc4c(c3)ncn4CCO)C[C@@H]2C1=O
InChIInChI=1S/C18H23N5O3/c1-20-4-5-21-6-7-22(11-16(21)18(20)26)17(25)13-2-3-15-14(10-13)19-12-23(15)8-9-24/h2-3,10,12,16,24H,4-9,11H2,1H3/t16-/m1/s1
InChIKeyAFEQZBJYCPNCIR-MRXNPFEDSA-N
MW357.41 g/mol
LogP-0.37
Rot. Bonds3

About (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

(9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (PubChem CID 95220111) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
PubChem CID95220111
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCN1CCN2CCN(C(=O)c3ccc4c(c3)ncn4CCO)C[C@@H]2C1=O
InChIInChI=1S/C18H23N5O3/c1-20-4-5-21-6-7-22(11-16(21)18(20)26)17(25)13-2-3-15-14(10-13)19-12-23(15)8-9-24/h2-3,10,12,16,24H,4-9,11H2,1H3/t16-/m1/s1
InChIKeyAFEQZBJYCPNCIR-MRXNPFEDSA-N
XLogP-0.37
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92618988
[1-(2-hydroxyethyl)benzimidazol-5-yl]-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 72918323
(9aR)-8-methyl-2-[3-(1,2,4-triazol-4-yl)benzoyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95124209
1-(2-hydroxyethyl)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxamide
CID 118792168
(2R)-4-(1-ethylbenzimidazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124953688
N-[4-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methoxyacetamide
CID 95125628
(9aR)-2-(2-anilinopyrimidine-5-carbonyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95132496
[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72854942
1-(2-hydroxyethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzimidazole-5-carboxamide
CID 126448246
(9aR)-8-methyl-2-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95131956
8-methyl-2-(1,3-thiazole-4-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50979351
(9aR)-8-methyl-2-(1,2,5-oxadiazole-3-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95119889

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (CID 95220111) is (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is CN1CCN2CCN(C(=O)c3ccc4c(c3)ncn4CCO)C[C@@H]2C1=O.
What is the InChIKey of (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The InChIKey is AFEQZBJYCPNCIR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-20-4-5-21-6-7-22(11-16(21)18(20)26)17(25)13-2-3-15-14(10-13)19-12-23(15)8-9-24/h2-3,10,12,16,24H,4-9,11H2,1H3/t16-/m1/s1.
What are the key properties of (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
(9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one has a molecular weight of 357.41 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95220111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).