tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane

C26H42ClN3O3 — CID 155577050

IUPACtert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(N2CC3COCCN3CC2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H36ClN3O3.C2H6/c1-24(2,3)31-23(29)26-10-8-20(9-11-26)28-16-22-17-30-13-12-27(22)15-21(28)14-18-4-6-19(25)7-5-18;1-2/h4-7,20-22H,8-17H2,1-3H3;1-2H3
InChIKeyLGWYURMLBHAAEU-UHFFFAOYSA-N
MW480.09 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane

tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane (PubChem CID 155577050) has the molecular formula C26H42ClN3O3 and a molecular weight of 480.09 g/mol. Its IUPAC name is tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
PubChem CID155577050
Molecular FormulaC26H42ClN3O3
Molecular Weight480.09 g/mol
Exact Mass479.29
IUPAC Nametert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(N2CC3COCCN3CC2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H36ClN3O3.C2H6/c1-24(2,3)31-23(29)26-10-8-20(9-11-26)28-16-22-17-30-13-12-27(22)15-21(28)14-18-4-6-19(25)7-5-18;1-2/h4-7,20-22H,8-17H2,1-3H3;1-2H3
InChIKeyLGWYURMLBHAAEU-UHFFFAOYSA-N
XLogP4.69
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.09
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
CID 157266073
tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 126668105
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155765909
tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
CID 126667914
tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
CID 126642112
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 170308601
3-[4-[(7S,9aR)-7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765771
CID 161010257
CID 161010257
(3S)-3-amino-4-(4-chlorophenyl)-2-methylbutan-2-ol;tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2,2-dimethylmorpholin-4-yl]piperidine-1-carboxylate
CID 159796959
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane (CID 155577050) is tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(N2CC3COCCN3CC2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane?
The InChIKey is LGWYURMLBHAAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O3.C2H6/c1-24(2,3)31-23(29)26-10-8-20(9-11-26)28-16-22-17-30-13-12-27(22)15-21(28)14-18-4-6-19(25)7-5-18;1-2/h4-7,20-22H,8-17H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane has a molecular weight of 480.09 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 155577050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).