(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C13H18N4O2 — CID 95123348

IUPAC(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(C(=O)Cn3cccc3)C[C@@H]12
InChIInChI=1S/C13H18N4O2/c18-12(10-15-4-1-2-5-15)17-8-7-16-6-3-14-13(19)11(16)9-17/h1-2,4-5,11H,3,6-10H2,(H,14,19)/t11-/m0/s1
InChIKeyXYNIOJXDNREYBR-NSHDSACASA-N
MW262.31 g/mol
LogP-0.87
Rot. Bonds2

About (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 95123348) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID95123348
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(C(=O)Cn3cccc3)C[C@@H]12
InChIInChI=1S/C13H18N4O2/c18-12(10-15-4-1-2-5-15)17-8-7-16-6-3-14-13(19)11(16)9-17/h1-2,4-5,11H,3,6-10H2,(H,14,19)/t11-/m0/s1
InChIKeyXYNIOJXDNREYBR-NSHDSACASA-N
XLogP-0.87
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 95123551
2-[2-(2H-indazol-3-yl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50979999
(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125177834
(9aR)-2-[3-(2-ethylimidazol-1-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95126514
2-[4-(2-methylimidazol-1-yl)butanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50970432
2-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 77083820
(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95147563
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
2-[3-(2-methyl-4-oxo-1H-quinolin-3-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50982689
1-piperazin-1-yl-2-pyrrol-1-ylethanone
CID 61350188
3-[1-(2-pyrrol-1-ylacetyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159893
(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95142678

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 95123348) is (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is O=C1NCCN2CCN(C(=O)Cn3cccc3)C[C@@H]12.
What is the InChIKey of (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is XYNIOJXDNREYBR-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4O2/c18-12(10-15-4-1-2-5-15)17-8-7-16-6-3-14-13(19)11(16)9-17/h1-2,4-5,11H,3,6-10H2,(H,14,19)/t11-/m0/s1.
What are the key properties of (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 262.31 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95123348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).