(1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C18H25NO3 — CID 56897602

IUPAC(1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1cc2c(cc1OC[C@@H]1CCCN3CCCC[C@H]13)OCCO2
InChIInChI=1S/C18H25NO3/c1-2-8-19-9-3-4-14(16(19)5-1)13-22-15-6-7-17-18(12-15)21-11-10-20-17/h6-7,12,14,16H,1-5,8-11,13H2/t14-,16+/m0/s1
InChIKeyXDOQGNOZCAMGPC-GOEBONIOSA-N
MW303.40 g/mol
LogP3.10
Rot. Bonds3

About (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 56897602) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID56897602
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1cc2c(cc1OC[C@@H]1CCCN3CCCC[C@H]13)OCCO2
InChIInChI=1S/C18H25NO3/c1-2-8-19-9-3-4-14(16(19)5-1)13-22-15-6-7-17-18(12-15)21-11-10-20-17/h6-7,12,14,16H,1-5,8-11,13H2/t14-,16+/m0/s1
InChIKeyXDOQGNOZCAMGPC-GOEBONIOSA-N
XLogP3.10
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 56897602) is (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is c1cc2c(cc1OC[C@@H]1CCCN3CCCC[C@H]13)OCCO2.
What is the InChIKey of (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is XDOQGNOZCAMGPC-GOEBONIOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-8-19-9-3-4-14(16(19)5-1)13-22-15-6-7-17-18(12-15)21-11-10-20-17/h6-7,12,14,16H,1-5,8-11,13H2/t14-,16+/m0/s1.
What are the key properties of (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 303.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 56897602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).