5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid

C17H22ClN3O3 — CID 124758917

IUPAC5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid
SMILESO=C(CN1CCN2CCCC[C@@H]2C1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H22ClN3O3/c18-15-5-4-12(9-14(15)17(23)24)19-16(22)11-20-7-8-21-6-2-1-3-13(21)10-20/h4-5,9,13H,1-3,6-8,10-11H2,(H,19,22)(H,23,24)/t13-/m1/s1
InChIKeyZVYOGWJPHJDQQH-CYBMUJFWSA-N
MW351.83 g/mol
LogP2.15
Rot. Bonds4

About 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid

5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid (PubChem CID 124758917) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid
PubChem CID124758917
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid
SMILESO=C(CN1CCN2CCCC[C@@H]2C1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H22ClN3O3/c18-15-5-4-12(9-14(15)17(23)24)19-16(22)11-20-7-8-21-6-2-1-3-13(21)10-20/h4-5,9,13H,1-3,6-8,10-11H2,(H,19,22)(H,23,24)/t13-/m1/s1
InChIKeyZVYOGWJPHJDQQH-CYBMUJFWSA-N
XLogP2.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 124743554
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(4-cyanophenyl)acetamide
CID 79927603
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
2-chloro-N-cyclohexyl-5-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 54815159
2-chloro-5-[[2-(cyclopentylamino)acetyl]amino]benzoic acid
CID 60851750
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(2-fluorophenyl)acetamide
CID 22194026

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 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) is 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid is O=C(CN1CCN2CCCC[C@@H]2C1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid?
The InChIKey is ZVYOGWJPHJDQQH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c18-15-5-4-12(9-14(15)17(23)24)19-16(22)11-20-7-8-21-6-2-1-3-13(21)10-20/h4-5,9,13H,1-3,6-8,10-11H2,(H,19,22)(H,23,24)/t13-/m1/s1.
What are the key properties of 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid?
5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid has a molecular weight of 351.83 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 124758917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).