(5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione

C14H20N4O4 — CID 137338254

IUPAC(5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)CC[C@@H]1NC(=O)NC1=O
InChIInChI=1S/C14H20N4O4/c1-8-13(21)17-6-2-3-9(17)7-18(8)11(19)5-4-10-12(20)16-14(22)15-10/h8-10H,2-7H2,1H3,(H2,15,16,20,22)/t8-,9+,10-/m0/s1
InChIKeyKYWHQDANMYNWKL-AEJSXWLSSA-N
MW308.34 g/mol
LogP-0.80
Rot. Bonds3

About (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione

(5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 137338254) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID137338254
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)CC[C@@H]1NC(=O)NC1=O
InChIInChI=1S/C14H20N4O4/c1-8-13(21)17-6-2-3-9(17)7-18(8)11(19)5-4-10-12(20)16-14(22)15-10/h8-10H,2-7H2,1H3,(H2,15,16,20,22)/t8-,9+,10-/m0/s1
InChIKeyKYWHQDANMYNWKL-AEJSXWLSSA-N
XLogP-0.80
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,8aS)-3-methyl-2-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342711
(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338781
(5S)-5-[3-oxo-3-(3-piperidin-1-ylazetidin-1-yl)propyl]imidazolidine-2,4-dione
CID 131942530
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
(5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 134700248
(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337538
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
(5S)-5-[3-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 95779136
(5S)-5-[3-(2-azaspiro[4.4]nonan-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 131945019
[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 124740392
(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336254
(3S,8aR)-3-methyl-2-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337400

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione (CID 137338254) is (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione is C[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)CC[C@@H]1NC(=O)NC1=O.
What is the InChIKey of (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is KYWHQDANMYNWKL-AEJSXWLSSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-8-13(21)17-6-2-3-9(17)7-18(8)11(19)5-4-10-12(20)16-14(22)15-10/h8-10H,2-7H2,1H3,(H2,15,16,20,22)/t8-,9+,10-/m0/s1.
What are the key properties of (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione?
(5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 308.34 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 137338254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).