(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C22H30N4O — CID 155918299

IUPAC(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCc1ccc(-n2cc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cn2)cc1C
InChIInChI=1S/C22H30N4O/c1-16-3-6-20(9-17(16)2)26-12-18(10-23-26)11-24-7-8-25-21(13-24)14-27-15-22(25)19-4-5-19/h3,6,9-10,12,19,21-22H,4-5,7-8,11,13-15H2,1-2H3/t21-,22-/m1/s1
InChIKeyRJOBVEWGIFHZJA-FGZHOGPDSA-N
MW366.51 g/mol
LogP2.78
Rot. Bonds4

About (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155918299) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155918299
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCc1ccc(-n2cc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cn2)cc1C
InChIInChI=1S/C22H30N4O/c1-16-3-6-20(9-17(16)2)26-12-18(10-23-26)11-24-7-8-25-21(13-24)14-27-15-22(25)19-4-5-19/h3,6,9-10,12,19,21-22H,4-5,7-8,11,13-15H2,1-2H3/t21-,22-/m1/s1
InChIKeyRJOBVEWGIFHZJA-FGZHOGPDSA-N
XLogP2.78
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155918299) is (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Cc1ccc(-n2cc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cn2)cc1C.
What is the InChIKey of (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is RJOBVEWGIFHZJA-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H30N4O/c1-16-3-6-20(9-17(16)2)26-12-18(10-23-26)11-24-7-8-25-21(13-24)14-27-15-22(25)19-4-5-19/h3,6,9-10,12,19,21-22H,4-5,7-8,11,13-15H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 366.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155918299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).