4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide

C22H30N4O3 — CID 129424250

IUPAC4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1
InChIInChI=1S/C22H30N4O3/c1-2-24-11-3-5-18(24)13-23-21(28)17-9-7-16(8-10-17)14-25-15-20(27)26-12-4-6-19(26)22(25)29/h7-10,18-19H,2-6,11-15H2,1H3,(H,23,28)/t18-,19+/m1/s1
InChIKeyDBTFDZFFDVPMHA-MOPGFXCFSA-N
MW398.51 g/mol
LogP1.23
Rot. Bonds6

About 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide

4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 129424250) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide
PubChem CID129424250
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1
InChIInChI=1S/C22H30N4O3/c1-2-24-11-3-5-18(24)13-23-21(28)17-9-7-16(8-10-17)14-25-15-20(27)26-12-4-6-19(26)22(25)29/h7-10,18-19H,2-6,11-15H2,1H3,(H,23,28)/t18-,19+/m1/s1
InChIKeyDBTFDZFFDVPMHA-MOPGFXCFSA-N
XLogP1.23
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide with MolForge

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Related Compounds

4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 92721651
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(diethylamino)ethyl]benzamide
CID 92721630
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 92721601
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide
CID 92721595
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 92721689
N-[3-(azepan-1-yl)propyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 22521951
N-[2-(4-chlorophenyl)ethyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272369
methyl 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 92720658
N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272424
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide
CID 92721591
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 92703980
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(2-methylphenyl)benzamide
CID 92721622

Frequently Asked Questions

What is the IUPAC name of 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide (CID 129424250) is 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide is CCN1CCC[C@@H]1CNC(=O)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide?
The InChIKey is DBTFDZFFDVPMHA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-24-11-3-5-18(24)13-23-21(28)17-9-7-16(8-10-17)14-25-15-20(27)26-12-4-6-19(26)22(25)29/h7-10,18-19H,2-6,11-15H2,1H3,(H,23,28)/t18-,19+/m1/s1.
What are the key properties of 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide?
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 129424250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).