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

C22H22BrN3O3 — CID 92721654

IUPAC4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(4-bromo-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3CC(=O)N4CCC[C@H]4C3=O)cc2)ccc1Br
InChIInChI=1S/C22H22BrN3O3/c1-14-11-17(8-9-18(14)23)24-21(28)16-6-4-15(5-7-16)12-25-13-20(27)26-10-2-3-19(26)22(25)29/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyLMHITKZPFYNEND-IBGZPJMESA-N
MW456.34 g/mol
LogP3.34
Rot. Bonds4

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

4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(4-bromo-3-methylphenyl)benzamide (PubChem CID 92721654) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 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-(4-bromo-3-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(4-bromo-3-methylphenyl)benzamide
PubChem CID92721654
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(4-bromo-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3CC(=O)N4CCC[C@H]4C3=O)cc2)ccc1Br
InChIInChI=1S/C22H22BrN3O3/c1-14-11-17(8-9-18(14)23)24-21(28)16-6-4-15(5-7-16)12-25-13-20(27)26-10-2-3-19(26)22(25)29/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyLMHITKZPFYNEND-IBGZPJMESA-N
XLogP3.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46275416
methyl 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 92720658
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-[[(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-[[(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
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-[[(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-[[(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
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
N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 145031062

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-(4-bromo-3-methylphenyl)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-(4-bromo-3-methylphenyl)benzamide (CID 92721654) is 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(4-bromo-3-methylphenyl)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-(4-bromo-3-methylphenyl)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-(4-bromo-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(CN3CC(=O)N4CCC[C@H]4C3=O)cc2)ccc1Br.
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-(4-bromo-3-methylphenyl)benzamide?
The InChIKey is LMHITKZPFYNEND-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-14-11-17(8-9-18(14)23)24-21(28)16-6-4-15(5-7-16)12-25-13-20(27)26-10-2-3-19(26)22(25)29/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,24,28)/t19-/m0/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-(4-bromo-3-methylphenyl)benzamide?
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(4-bromo-3-methylphenyl)benzamide has a molecular weight of 456.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-(4-bromo-3-methylphenyl)benzamide is sourced from PubChem (CID 92721654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).