1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione

C19H24N2O4 — CID 20799060

IUPAC1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCN3C=CC[C@H]3C2)cc1OC
InChIInChI=1S/C19H24N2O4/c1-24-17-7-5-14(12-18(17)25-2)16(22)6-8-19(23)21-11-10-20-9-3-4-15(20)13-21/h3,5,7,9,12,15H,4,6,8,10-11,13H2,1-2H3/t15-/m0/s1
InChIKeyBQRSJQMBVCYKCK-HNNXBMFYSA-N
MW344.41 g/mol
LogP2.10
Rot. Bonds6

About 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione

1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione (PubChem CID 20799060) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione
PubChem CID20799060
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCN3C=CC[C@H]3C2)cc1OC
InChIInChI=1S/C19H24N2O4/c1-24-17-7-5-14(12-18(17)25-2)16(22)6-8-19(23)21-11-10-20-9-3-4-15(20)13-21/h3,5,7,9,12,15H,4,6,8,10-11,13H2,1-2H3/t15-/m0/s1
InChIKeyBQRSJQMBVCYKCK-HNNXBMFYSA-N
XLogP2.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456324
1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione
CID 120994324
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
1-(3,4-dimethoxyphenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 17459527
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
1-(3,4-dimethylphenyl)-4-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110631946
1-(3,4-dimethoxyphenyl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 745591
3-amino-1-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-one
CID 117415452
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
CID 119409422

Frequently Asked Questions

What is the IUPAC name of 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione (CID 20799060) is 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCN3C=CC[C@H]3C2)cc1OC.
What is the InChIKey of 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The InChIKey is BQRSJQMBVCYKCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-24-17-7-5-14(12-18(17)25-2)16(22)6-8-19(23)21-11-10-20-9-3-4-15(20)13-21/h3,5,7,9,12,15H,4,6,8,10-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione has a molecular weight of 344.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 20799060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).