(1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C17H33NO — CID 11913672

IUPAC(1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCCCCC(C)(C)OC[C@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H33NO/c1-4-5-11-17(2,3)19-14-15-9-8-13-18-12-7-6-10-16(15)18/h15-16H,4-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyNPZLLCONTPIWRD-HZPDHXFCSA-N
MW267.46 g/mol
LogP4.24
Rot. Bonds6

About (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 11913672) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID11913672
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name(1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCCCCC(C)(C)OC[C@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H33NO/c1-4-5-11-17(2,3)19-14-15-9-8-13-18-12-7-6-10-16(15)18/h15-16H,4-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyNPZLLCONTPIWRD-HZPDHXFCSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 11913672) is (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is CCCCC(C)(C)OC[C@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is NPZLLCONTPIWRD-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H33NO/c1-4-5-11-17(2,3)19-14-15-9-8-13-18-12-7-6-10-16(15)18/h15-16H,4-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 267.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-(2-methylhexan-2-yloxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 11913672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).