2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one

C17H25NO — CID 24834900

IUPAC2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one
SMILESO=C1C(CN2CCCCC2)=CC=C2CCCCCC12
InChIInChI=1S/C17H25NO/c19-17-15(13-18-11-5-2-6-12-18)10-9-14-7-3-1-4-8-16(14)17/h9-10,16H,1-8,11-13H2
InChIKeyJPFGIMQEMNAIIX-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.49
Rot. Bonds2

About 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one

2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one (PubChem CID 24834900) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one
PubChem CID24834900
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one
SMILESO=C1C(CN2CCCCC2)=CC=C2CCCCCC12
InChIInChI=1S/C17H25NO/c19-17-15(13-18-11-5-2-6-12-18)10-9-14-7-3-1-4-8-16(14)17/h9-10,16H,1-8,11-13H2
InChIKeyJPFGIMQEMNAIIX-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one?
The IUPAC name of 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one (CID 24834900) is 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one is O=C1C(CN2CCCCC2)=CC=C2CCCCCC12.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one?
The InChIKey is JPFGIMQEMNAIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c19-17-15(13-18-11-5-2-6-12-18)10-9-14-7-3-1-4-8-16(14)17/h9-10,16H,1-8,11-13H2.
What are the key properties of 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one?
2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-5,6,7,8,9,9a-hexahydrobenzo[7]annulen-1-one is sourced from PubChem (CID 24834900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).