2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol

C16H30N2O2 — CID 129182033

IUPAC2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol
SMILESC[C@@H]1CCC[C@H](N2CCN3CC(O)COCCC3C2)C1
InChIInChI=1S/C16H30N2O2/c1-13-3-2-4-14(9-13)17-6-7-18-11-16(19)12-20-8-5-15(18)10-17/h13-16,19H,2-12H2,1H3/t13-,14+,15?,16?/m1/s1
InChIKeyIROPFUVIOLNFKM-QVOMUQBLSA-N
MW282.43 g/mol
LogP1.33
Rot. Bonds1

About 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol

2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol (PubChem CID 129182033) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol.

Molecular Properties

Compound Name2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol
PubChem CID129182033
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol
SMILESC[C@@H]1CCC[C@H](N2CCN3CC(O)COCCC3C2)C1
InChIInChI=1S/C16H30N2O2/c1-13-3-2-4-14(9-13)17-6-7-18-11-16(19)12-20-8-5-15(18)10-17/h13-16,19H,2-12H2,1H3/t13-,14+,15?,16?/m1/s1
InChIKeyIROPFUVIOLNFKM-QVOMUQBLSA-N
XLogP1.33
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol?
The IUPAC name of 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol (CID 129182033) is 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol.
What is the SMILES notation for 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol?
The canonical SMILES for 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol is C[C@@H]1CCC[C@H](N2CCN3CC(O)COCCC3C2)C1.
What is the InChIKey of 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol?
The InChIKey is IROPFUVIOLNFKM-QVOMUQBLSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-13-3-2-4-14(9-13)17-6-7-18-11-16(19)12-20-8-5-15(18)10-17/h13-16,19H,2-12H2,1H3/t13-,14+,15?,16?/m1/s1.
What are the key properties of 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol?
2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol has a molecular weight of 282.43 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-methylcyclohexyl]-3,4,6,7,8,10,11,11a-octahydro-1H-pyrazino[2,1-d][1,5]oxazocin-7-ol is sourced from PubChem (CID 129182033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).