1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one

C15H24N4O — CID 124744308

IUPAC1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one
SMILESC[C@@H]1CN2CCC[C@H]2CN1C(=O)CCCn1ccnc1
InChIInChI=1S/C15H24N4O/c1-13-10-18-8-2-4-14(18)11-19(13)15(20)5-3-7-17-9-6-16-12-17/h6,9,12-14H,2-5,7-8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyZWRNOUPGVGKTED-KGLIPLIRSA-N
MW276.38 g/mol
LogP1.36
Rot. Bonds4

About 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one

1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 124744308) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID124744308
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one
SMILESC[C@@H]1CN2CCC[C@H]2CN1C(=O)CCCn1ccnc1
InChIInChI=1S/C15H24N4O/c1-13-10-18-8-2-4-14(18)11-19(13)15(20)5-3-7-17-9-6-16-12-17/h6,9,12-14H,2-5,7-8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyZWRNOUPGVGKTED-KGLIPLIRSA-N
XLogP1.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one with MolForge

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Related Compounds

1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 78959510
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentane-1,4-dione
CID 79931310
(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one
CID 136586989
4-imidazol-1-yl-1-[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]butan-1-one
CID 124943315
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-piperidin-4-ylpropan-1-one
CID 79938269
2-(cyclopropylmethylamino)-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone;dihydrochloride
CID 119888274
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 110108416
3-imidazol-1-yl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 81484917
N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179
1-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxylic acid
CID 61493051
1-[(3R)-4-(2,4-difluorobenzoyl)-3-methylpiperazin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 167746977
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 124978443

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one (CID 124744308) is 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one is C[C@@H]1CN2CCC[C@H]2CN1C(=O)CCCn1ccnc1.
What is the InChIKey of 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is ZWRNOUPGVGKTED-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24N4O/c1-13-10-18-8-2-4-14(18)11-19(13)15(20)5-3-7-17-9-6-16-12-17/h6,9,12-14H,2-5,7-8,10-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one?
1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 124744308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).