1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone

C20H27NO3 — CID 118488840

IUPAC1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone
SMILESCC(=O)C1CC2CC3(CCC2N(Cc2ccccc2)C1)OCCO3
InChIInChI=1S/C20H27NO3/c1-15(22)18-11-17-12-20(23-9-10-24-20)8-7-19(17)21(14-18)13-16-5-3-2-4-6-16/h2-6,17-19H,7-14H2,1H3
InChIKeyKBGXYIDOQRCSDJ-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.01
Rot. Bonds3

About 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone

1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone (PubChem CID 118488840) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone.

Molecular Properties

Compound Name1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone
PubChem CID118488840
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone
SMILESCC(=O)C1CC2CC3(CCC2N(Cc2ccccc2)C1)OCCO3
InChIInChI=1S/C20H27NO3/c1-15(22)18-11-17-12-20(23-9-10-24-20)8-7-19(17)21(14-18)13-16-5-3-2-4-6-16/h2-6,17-19H,7-14H2,1H3
InChIKeyKBGXYIDOQRCSDJ-UHFFFAOYSA-N
XLogP3.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone?
The IUPAC name of 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone (CID 118488840) is 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone.
What is the SMILES notation for 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone?
The canonical SMILES for 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone is CC(=O)C1CC2CC3(CCC2N(Cc2ccccc2)C1)OCCO3.
What is the InChIKey of 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone?
The InChIKey is KBGXYIDOQRCSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-15(22)18-11-17-12-20(23-9-10-24-20)8-7-19(17)21(14-18)13-16-5-3-2-4-6-16/h2-6,17-19H,7-14H2,1H3.
What are the key properties of 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone?
1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone has a molecular weight of 329.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone is sourced from PubChem (CID 118488840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).