4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

C24H31N3O3 — CID 92722045

IUPAC4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C24H31N3O3/c28-22-17-26(24(30)21-8-4-5-15-27(21)22)16-19-9-11-20(12-10-19)23(29)25-14-13-18-6-2-1-3-7-18/h6,9-12,21H,1-5,7-8,13-17H2,(H,25,29)/t21-/m0/s1
InChIKeyZWSYBCLWAHXKEE-NRFANRHFSA-N
MW409.53 g/mol
LogP3.03
Rot. Bonds6

About 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (PubChem CID 92722045) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
PubChem CID92722045
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C24H31N3O3/c28-22-17-26(24(30)21-8-4-5-15-27(21)22)16-19-9-11-20(12-10-19)23(29)25-14-13-18-6-2-1-3-7-18/h6,9-12,21H,1-5,7-8,13-17H2,(H,25,29)/t21-/m0/s1
InChIKeyZWSYBCLWAHXKEE-NRFANRHFSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)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
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-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-[[(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-(3,4-diethoxyphenyl)ethyl]benzamide
CID 92703980
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-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46275416
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-[[(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
methyl 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 92720658

Frequently Asked Questions

What is the IUPAC name of 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The IUPAC name of 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (CID 92722045) is 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is O=C(NCCC1=CCCCC1)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The InChIKey is ZWSYBCLWAHXKEE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-22-17-26(24(30)21-8-4-5-15-27(21)22)16-19-9-11-20(12-10-19)23(29)25-14-13-18-6-2-1-3-7-18/h6,9-12,21H,1-5,7-8,13-17H2,(H,25,29)/t21-/m0/s1.
What are the key properties of 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is sourced from PubChem (CID 92722045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).