1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone

C18H25NO2 — CID 130371238

IUPAC1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone
SMILESCOC1CC2(CCN(C(C)=O)CC2)CC2=C1CC=CC=C2
InChIInChI=1S/C18H25NO2/c1-14(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-16(15)17(13-18)21-2/h3-6,17H,7-13H2,1-2H3
InChIKeyXNIDXYWSVROZTE-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.24
Rot. Bonds1

About 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone

1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone (PubChem CID 130371238) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone
PubChem CID130371238
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone
SMILESCOC1CC2(CCN(C(C)=O)CC2)CC2=C1CC=CC=C2
InChIInChI=1S/C18H25NO2/c1-14(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-16(15)17(13-18)21-2/h3-6,17H,7-13H2,1-2H3
InChIKeyXNIDXYWSVROZTE-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone (CID 130371238) is 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone is COC1CC2(CCN(C(C)=O)CC2)CC2=C1CC=CC=C2.
What is the InChIKey of 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone?
The InChIKey is XNIDXYWSVROZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-16(15)17(13-18)21-2/h3-6,17H,7-13H2,1-2H3.
What are the key properties of 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone?
1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone has a molecular weight of 287.40 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyspiro[1,2,4,9-tetrahydrobenzo[7]annulene-3,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 130371238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).