(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride

C18H26Cl2N4O — CID 163334483

IUPAC(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride
SMILESCc1cnc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)[nH]1.Cl.Cl
InChIInChI=1S/C18H24N4O.2ClH/c1-14-9-19-18(20-14)11-21-7-8-22-16(10-21)12-23-13-17(22)15-5-3-2-4-6-15;;/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,19,20);2*1H/t16-,17-;;/m1../s1
InChIKeyYFWLGJOJISFUSB-QAPNYFPESA-N
MW385.34 g/mol
LogP2.82
Rot. Bonds3

About (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride

(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride (PubChem CID 163334483) has the molecular formula C18H26Cl2N4O and a molecular weight of 385.34 g/mol. Its IUPAC name is (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride.

Molecular Properties

Compound Name(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride
PubChem CID163334483
Molecular FormulaC18H26Cl2N4O
Molecular Weight385.34 g/mol
Exact Mass384.15
IUPAC Name(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride
SMILESCc1cnc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)[nH]1.Cl.Cl
InChIInChI=1S/C18H24N4O.2ClH/c1-14-9-19-18(20-14)11-21-7-8-22-16(10-21)12-23-13-17(22)15-5-3-2-4-6-15;;/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,19,20);2*1H/t16-,17-;;/m1../s1
InChIKeyYFWLGJOJISFUSB-QAPNYFPESA-N
XLogP2.82
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride?
The IUPAC name of (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride (CID 163334483) is (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride.
What is the SMILES notation for (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride?
The canonical SMILES for (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride is Cc1cnc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)[nH]1.Cl.Cl.
What is the InChIKey of (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride?
The InChIKey is YFWLGJOJISFUSB-QAPNYFPESA-N. The full InChI is InChI=1S/C18H24N4O.2ClH/c1-14-9-19-18(20-14)11-21-7-8-22-16(10-21)12-23-13-17(22)15-5-3-2-4-6-15;;/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,19,20);2*1H/t16-,17-;;/m1../s1.
What are the key properties of (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride?
(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride has a molecular weight of 385.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride is sourced from PubChem (CID 163334483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).