2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide

C16H21ClN4O3 — CID 124743554

IUPAC2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide
SMILESO=C(CN1CCN2CCCC[C@H]2C1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21ClN4O3/c17-14-5-4-12(9-15(14)21(23)24)18-16(22)11-19-7-8-20-6-2-1-3-13(20)10-19/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,22)/t13-/m0/s1
InChIKeyZANXALPXQAGQQA-ZDUSSCGKSA-N
MW352.82 g/mol
LogP2.36
Rot. Bonds4

About 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide

2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide (PubChem CID 124743554) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide
PubChem CID124743554
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide
SMILESO=C(CN1CCN2CCCC[C@H]2C1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21ClN4O3/c17-14-5-4-12(9-15(14)21(23)24)18-16(22)11-19-7-8-20-6-2-1-3-13(20)10-19/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,22)/t13-/m0/s1
InChIKeyZANXALPXQAGQQA-ZDUSSCGKSA-N
XLogP2.36
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid
CID 124758917
N-(4-chloro-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 3128753
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-amino-4-chlorophenyl)acetamide
CID 79928265
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 27518345
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 124719658
N-(3-aminophenyl)-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)acetamide
CID 79917172
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 17276248
N-(4-chloro-3-nitrophenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498242
N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(4-cyanophenyl)acetamide
CID 79927603
N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 71857133

Frequently Asked Questions

What is the IUPAC name of 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide (CID 124743554) is 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide is O=C(CN1CCN2CCCC[C@H]2C1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide?
The InChIKey is ZANXALPXQAGQQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c17-14-5-4-12(9-15(14)21(23)24)18-16(22)11-19-7-8-20-6-2-1-3-13(20)10-19/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,22)/t13-/m0/s1.
What are the key properties of 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide?
2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide has a molecular weight of 352.82 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide is sourced from PubChem (CID 124743554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).