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

C23H25N3O4 — CID 92721655

IUPAC4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C23H25N3O4/c1-30-19-5-2-4-17(12-19)13-24-22(28)18-9-7-16(8-10-18)14-25-15-21(27)26-11-3-6-20(26)23(25)29/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyYQNXYXLLCFJAFH-HXUWFJFHSA-N
MW407.47 g/mol
LogP1.96
Rot. Bonds6

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

4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 92721655) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID92721655
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C23H25N3O4/c1-30-19-5-2-4-17(12-19)13-24-22(28)18-9-7-16(8-10-18)14-25-15-21(27)26-11-3-6-20(26)23(25)29/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyYQNXYXLLCFJAFH-HXUWFJFHSA-N
XLogP1.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)methyl]benzamide
CID 92705567
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
N-[(5-bromo-2-methoxyphenyl)methyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272432
4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-N-[(4-propoxyphenyl)methyl]benzamide
CID 20907983
methyl 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 92720658
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-[[(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-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide
CID 46272419
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
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide
CID 92721591
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-(2-methylphenyl)benzamide
CID 92721622

Frequently Asked Questions

What is the IUPAC name of 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide (CID 92721655) is 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide is COc1cccc(CNC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)c1.
What is the InChIKey of 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is YQNXYXLLCFJAFH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-30-19-5-2-4-17(12-19)13-24-22(28)18-9-7-16(8-10-18)14-25-15-21(27)26-11-3-6-20(26)23(25)29/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H,24,28)/t20-/m1/s1.
What are the key properties of 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 92721655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).