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

C22H22ClN3O3 — CID 46275416

IUPACN-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1
InChIInChI=1S/C22H22ClN3O3/c23-17-8-10-18(11-9-17)24-21(28)16-6-4-15(5-7-16)13-25-14-20(27)26-12-2-1-3-19(26)22(25)29/h4-11,19H,1-3,12-14H2,(H,24,28)
InChIKeyUIZUYNQFDWBQSH-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.32
Rot. Bonds4

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

N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide (PubChem CID 46275416) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
PubChem CID46275416
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1
InChIInChI=1S/C22H22ClN3O3/c23-17-8-10-18(11-9-17)24-21(28)16-6-4-15(5-7-16)13-25-14-20(27)26-12-2-1-3-19(26)22(25)29/h4-11,19H,1-3,12-14H2,(H,24,28)
InChIKeyUIZUYNQFDWBQSH-UHFFFAOYSA-N
XLogP3.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[[(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
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
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-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
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
2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79938253
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-[[(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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide (CID 46275416) is N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide is O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide?
The InChIKey is UIZUYNQFDWBQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-17-8-10-18(11-9-17)24-21(28)16-6-4-15(5-7-16)13-25-14-20(27)26-12-2-1-3-19(26)22(25)29/h4-11,19H,1-3,12-14H2,(H,24,28).
What are the key properties of N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide?
N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide has a molecular weight of 411.89 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide is sourced from PubChem (CID 46275416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).