(7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen

C18H33NO2 — CID 143856923

IUPAC(7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen
SMILESO=C1CCC(CC2CCNCC2)C[C@H]2CCCC[C@@H]2OC1.[H][H]
InChIInChI=1S/C18H31NO2.H2/c20-17-6-5-15(11-14-7-9-19-10-8-14)12-16-3-1-2-4-18(16)21-13-17;/h14-16,18-19H,1-13H2;1H/t15?,16-,18+;/m1./s1
InChIKeyLSAUCTFDJUKDRV-ZZXROVPGSA-N
MW295.47 g/mol
LogP3.57
Rot. Bonds2

About (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen

(7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen (PubChem CID 143856923) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen.

Molecular Properties

Compound Name(7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen
PubChem CID143856923
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen
SMILESO=C1CCC(CC2CCNCC2)C[C@H]2CCCC[C@@H]2OC1.[H][H]
InChIInChI=1S/C18H31NO2.H2/c20-17-6-5-15(11-14-7-9-19-10-8-14)12-16-3-1-2-4-18(16)21-13-17;/h14-16,18-19H,1-13H2;1H/t15?,16-,18+;/m1./s1
InChIKeyLSAUCTFDJUKDRV-ZZXROVPGSA-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 (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen?
The IUPAC name of (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen (CID 143856923) is (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen.
What is the SMILES notation for (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen?
The canonical SMILES for (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen is O=C1CCC(CC2CCNCC2)C[C@H]2CCCC[C@@H]2OC1.[H][H].
What is the InChIKey of (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen?
The InChIKey is LSAUCTFDJUKDRV-ZZXROVPGSA-N. The full InChI is InChI=1S/C18H31NO2.H2/c20-17-6-5-15(11-14-7-9-19-10-8-14)12-16-3-1-2-4-18(16)21-13-17;/h14-16,18-19H,1-13H2;1H/t15?,16-,18+;/m1./s1.
What are the key properties of (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen?
(7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-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 (7aR,11aS)-6-(piperidin-4-ylmethyl)-4,5,6,7,7a,8,9,10,11,11a-decahydrobenzo[b]oxonin-3-one;molecular hydrogen is sourced from PubChem (CID 143856923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).