(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide

C17H24ClN3O2 — CID 155493430

IUPAC(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)Nc3ccccc3Cl)CCN12
InChIInChI=1S/C17H24ClN3O2/c1-2-5-13-11-23-12-14-10-20(8-9-21(13)14)17(22)19-16-7-4-3-6-15(16)18/h3-4,6-7,13-14H,2,5,8-12H2,1H3,(H,19,22)/t13-,14+/m0/s1
InChIKeyGTUWPKYYTUPTIH-UONOGXRCSA-N
MW337.85 g/mol
LogP3.06
Rot. Bonds3

About (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide

(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 155493430) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

Compound Name(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID155493430
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)Nc3ccccc3Cl)CCN12
InChIInChI=1S/C17H24ClN3O2/c1-2-5-13-11-23-12-14-10-20(8-9-21(13)14)17(22)19-16-7-4-3-6-15(16)18/h3-4,6-7,13-14H,2,5,8-12H2,1H3,(H,19,22)/t13-,14+/m0/s1
InChIKeyGTUWPKYYTUPTIH-UONOGXRCSA-N
XLogP3.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide with MolForge

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Related Compounds

1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(2-chlorophenoxy)ethanone
CID 134704984
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134703969
N-(2-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140017
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803
(3S)-N-(2-chlorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646373
N-(2-chlorophenyl)-4-(ethylaminomethyl)piperidine-1-carboxamide
CID 80552313
N-(2-chlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 3814610
N-(2-chlorophenyl)-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 51250491
4-[(2R)-1-amino-1-oxopropan-2-yl]-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 96536495
4-[(2S)-1-amino-1-oxopropan-2-yl]-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 96536494
(3R)-N-(2-chlorophenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 97414951
N-(2-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 78802177

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The IUPAC name of (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide (CID 155493430) is (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide.
What is the SMILES notation for (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The canonical SMILES for (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide is CCC[C@H]1COC[C@H]2CN(C(=O)Nc3ccccc3Cl)CCN12.
What is the InChIKey of (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is GTUWPKYYTUPTIH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-2-5-13-11-23-12-14-10-20(8-9-21(13)14)17(22)19-16-7-4-3-6-15(16)18/h3-4,6-7,13-14H,2,5,8-12H2,1H3,(H,19,22)/t13-,14+/m0/s1.
What are the key properties of (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 337.85 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 155493430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).