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

C27H33N3O5 — CID 92703980

IUPAC4-[[(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
SMILESCCOc1ccc(CCNC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)cc1OCC
InChIInChI=1S/C27H33N3O5/c1-3-34-23-12-9-19(16-24(23)35-4-2)13-14-28-26(32)21-10-7-20(8-11-21)17-29-18-25(31)30-15-5-6-22(30)27(29)33/h7-12,16,22H,3-6,13-15,17-18H2,1-2H3,(H,28,32)/t22-/m1/s1
InChIKeyXDLJVHYOOOFXFG-JOCHJYFZSA-N
MW479.58 g/mol
LogP2.79
Rot. Bonds10

About 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

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 (PubChem CID 92703980) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 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-[2-(3,4-diethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(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
PubChem CID92703980
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name4-[[(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
SMILESCCOc1ccc(CCNC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)cc1OCC
InChIInChI=1S/C27H33N3O5/c1-3-34-23-12-9-19(16-24(23)35-4-2)13-14-28-26(32)21-10-7-20(8-11-21)17-29-18-25(31)30-15-5-6-22(30)27(29)33/h7-12,16,22H,3-6,13-15,17-18H2,1-2H3,(H,28,32)/t22-/m1/s1
InChIKeyXDLJVHYOOOFXFG-JOCHJYFZSA-N
XLogP2.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
3-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(4-chlorophenyl)ethyl]-4-methoxybenzamide
CID 92721740
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
N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272424
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
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-[(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
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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide
CID 129424250
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
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

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-[2-(3,4-diethoxyphenyl)ethyl]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-[2-(3,4-diethoxyphenyl)ethyl]benzamide (CID 92703980) is 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.
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-[2-(3,4-diethoxyphenyl)ethyl]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-[2-(3,4-diethoxyphenyl)ethyl]benzamide is CCOc1ccc(CCNC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)cc1OCC.
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-[2-(3,4-diethoxyphenyl)ethyl]benzamide?
The InChIKey is XDLJVHYOOOFXFG-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-3-34-23-12-9-19(16-24(23)35-4-2)13-14-28-26(32)21-10-7-20(8-11-21)17-29-18-25(31)30-15-5-6-22(30)27(29)33/h7-12,16,22H,3-6,13-15,17-18H2,1-2H3,(H,28,32)/t22-/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-[2-(3,4-diethoxyphenyl)ethyl]benzamide?
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 has a molecular weight of 479.58 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-(3,4-diethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 92703980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).