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

C23H24BrN3O3 — CID 92705567

IUPAC4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(Br)c1)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C23H24BrN3O3/c24-19-5-3-4-17(12-19)13-25-22(29)18-9-7-16(8-10-18)14-26-15-21(28)27-11-2-1-6-20(27)23(26)30/h3-5,7-10,12,20H,1-2,6,11,13-15H2,(H,25,29)/t20-/m0/s1
InChIKeySMZFBMWYMBCNEZ-FQEVSTJZSA-N
MW470.37 g/mol
LogP3.10
Rot. Bonds5

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

4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)methyl]benzamide (PubChem CID 92705567) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 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-[(3-bromophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)methyl]benzamide
PubChem CID92705567
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(Br)c1)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C23H24BrN3O3/c24-19-5-3-4-17(12-19)13-25-22(29)18-9-7-16(8-10-18)14-26-15-21(28)27-11-2-1-6-20(27)23(26)30/h3-5,7-10,12,20H,1-2,6,11,13-15H2,(H,25,29)/t20-/m0/s1
InChIKeySMZFBMWYMBCNEZ-FQEVSTJZSA-N
XLogP3.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
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-[[(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
N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46275416
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
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
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-(dimethylamino)ethyl]benzamide
CID 92721601

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-[(3-bromophenyl)methyl]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-[(3-bromophenyl)methyl]benzamide (CID 92705567) is 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)methyl]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-[(3-bromophenyl)methyl]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-[(3-bromophenyl)methyl]benzamide is O=C(NCc1cccc(Br)c1)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-[(3-bromophenyl)methyl]benzamide?
The InChIKey is SMZFBMWYMBCNEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c24-19-5-3-4-17(12-19)13-25-22(29)18-9-7-16(8-10-18)14-26-15-21(28)27-11-2-1-6-20(27)23(26)30/h3-5,7-10,12,20H,1-2,6,11,13-15H2,(H,25,29)/t20-/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-[(3-bromophenyl)methyl]benzamide?
4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)methyl]benzamide has a molecular weight of 470.37 g/mol, XLogP of 3.10, 5 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-[(3-bromophenyl)methyl]benzamide is sourced from PubChem (CID 92705567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).