2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one

C24H30N2O — CID 118446756

IUPAC2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(CN2CCCCC2)cc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C24H30N2O/c27-23-22-21(15-19(25-23)17-26-13-7-2-8-14-26)20-10-4-3-9-18(20)16-24(22)11-5-1-6-12-24/h3-4,9-10,15H,1-2,5-8,11-14,16-17H2,(H,25,27)
InChIKeyWVWMFSXQYCDURE-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.79
Rot. Bonds2

About 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one

2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one (PubChem CID 118446756) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one
PubChem CID118446756
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(CN2CCCCC2)cc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C24H30N2O/c27-23-22-21(15-19(25-23)17-26-13-7-2-8-14-26)20-10-4-3-9-18(20)16-24(22)11-5-1-6-12-24/h3-4,9-10,15H,1-2,5-8,11-14,16-17H2,(H,25,27)
InChIKeyWVWMFSXQYCDURE-UHFFFAOYSA-N
XLogP4.79
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one (CID 118446756) is 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one is O=c1[nH]c(CN2CCCCC2)cc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one?
The InChIKey is WVWMFSXQYCDURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c27-23-22-21(15-19(25-23)17-26-13-7-2-8-14-26)20-10-4-3-9-18(20)16-24(22)11-5-1-6-12-24/h3-4,9-10,15H,1-2,5-8,11-14,16-17H2,(H,25,27).
What are the key properties of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one?
2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one has a molecular weight of 362.52 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 118446756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).