(8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C15H25N4O3+ — CID 7156668

IUPAC(8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(C)N1C(=O)[C@@H]2CN(C(=O)C3CC[NH2+]CC3)CCN2C1=O
InChIInChI=1S/C15H24N4O3/c1-10(2)19-14(21)12-9-17(7-8-18(12)15(19)22)13(20)11-3-5-16-6-4-11/h10-12,16H,3-9H2,1-2H3/p+1/t12-/m0/s1
InChIKeyPTOJYQODBIATSU-LBPRGKRZSA-O
MW309.39 g/mol
LogP-1.16
Rot. Bonds2

About (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 7156668) has the molecular formula C15H25N4O3+ and a molecular weight of 309.39 g/mol. Its IUPAC name is (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID7156668
Molecular FormulaC15H25N4O3+
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Name(8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(C)N1C(=O)[C@@H]2CN(C(=O)C3CC[NH2+]CC3)CCN2C1=O
InChIInChI=1S/C15H24N4O3/c1-10(2)19-14(21)12-9-17(7-8-18(12)15(19)22)13(20)11-3-5-16-6-4-11/h10-12,16H,3-9H2,1-2H3/p+1/t12-/m0/s1
InChIKeyPTOJYQODBIATSU-LBPRGKRZSA-O
XLogP-1.16
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-ethyl-8-hydroxy-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 4072727
3-Ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 118759421
1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea
CID 11865770
8-Isobutyryl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109420
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26762941
1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26763012
8-(2-aminoacetyl)-4-oxo-N-propan-2-yl-1,3,8-triazaspiro[4.5]decane-1-carboxamide
CID 134788417
1,2,3,5,6,7,8,8a-Octahydro-2-oxoimidazo[1,2-a]pyridine-3-spiro-4'-piperidine
CID 13002712
(5S)-3-(2-oxo-2-piperidin-1-ylethyl)-5-propan-2-ylimidazolidine-2,4-dione
CID 52453989
2-(1-Ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)acetamide
CID 118759638
(5S)-5-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]-3-propylimidazolidine-2,4-dione
CID 164630414
(2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 174327298

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 7156668) is (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CC(C)N1C(=O)[C@@H]2CN(C(=O)C3CC[NH2+]CC3)CCN2C1=O.
What is the InChIKey of (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is PTOJYQODBIATSU-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H24N4O3/c1-10(2)19-14(21)12-9-17(7-8-18(12)15(19)22)13(20)11-3-5-16-6-4-11/h10-12,16H,3-9H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 309.39 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 7156668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).