(6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen

C18H33NO2 — CID 143890220

IUPAC(6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen
SMILESC[C@]1(CC2CCNCC2)CCC(=O)CO[C@H]2CCCC[C@@H]21.[H][H]
InChIInChI=1S/C18H31NO2.H2/c1-18(12-14-7-10-19-11-8-14)9-6-15(20)13-21-17-5-3-2-4-16(17)18;/h14,16-17,19H,2-13H2,1H3;1H/t16-,17-,18+;/m0./s1
InChIKeyBOIFEWQDVWACPU-WSLRHHBVSA-N
MW295.47 g/mol
LogP3.57
Rot. Bonds2

About (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen

(6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen (PubChem CID 143890220) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen.

Molecular Properties

Compound Name(6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen
PubChem CID143890220
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen
SMILESC[C@]1(CC2CCNCC2)CCC(=O)CO[C@H]2CCCC[C@@H]21.[H][H]
InChIInChI=1S/C18H31NO2.H2/c1-18(12-14-7-10-19-11-8-14)9-6-15(20)13-21-17-5-3-2-4-16(17)18;/h14,16-17,19H,2-13H2,1H3;1H/t16-,17-,18+;/m0./s1
InChIKeyBOIFEWQDVWACPU-WSLRHHBVSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen?
The IUPAC name of (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen (CID 143890220) is (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen.
What is the SMILES notation for (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen?
The canonical SMILES for (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen is C[C@]1(CC2CCNCC2)CCC(=O)CO[C@H]2CCCC[C@@H]21.[H][H].
What is the InChIKey of (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen?
The InChIKey is BOIFEWQDVWACPU-WSLRHHBVSA-N. The full InChI is InChI=1S/C18H31NO2.H2/c1-18(12-14-7-10-19-11-8-14)9-6-15(20)13-21-17-5-3-2-4-16(17)18;/h14,16-17,19H,2-13H2,1H3;1H/t16-,17-,18+;/m0./s1.
What are the key properties of (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen?
(6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen has a molecular weight of 295.47 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,10aS)-6-methyl-6-(piperidin-4-ylmethyl)-4,5,6a,7,8,9,10,10a-octahydrobenzo[b]oxocin-3-one;molecular hydrogen is sourced from PubChem (CID 143890220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).