4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde

C17H23NO3 — CID 11917394

IUPAC4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde
SMILESO=Cc1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1O
InChIInChI=1S/C17H23NO3/c19-11-13-6-7-15(10-17(13)20)21-12-14-4-3-9-18-8-2-1-5-16(14)18/h6-7,10-11,14,16,20H,1-5,8-9,12H2/t14-,16+/m0/s1
InChIKeyZHLARUGYDIKKSN-GOEBONIOSA-N
MW289.37 g/mol
LogP2.85
Rot. Bonds4

About 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde

4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde (PubChem CID 11917394) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde
PubChem CID11917394
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde
SMILESO=Cc1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1O
InChIInChI=1S/C17H23NO3/c19-11-13-6-7-15(10-17(13)20)21-12-14-4-3-9-18-8-2-1-5-16(14)18/h6-7,10-11,14,16,20H,1-5,8-9,12H2/t14-,16+/m0/s1
InChIKeyZHLARUGYDIKKSN-GOEBONIOSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
CID 175887451
3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline
CID 1273198
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6430133
(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate
CID 118041589
2-hydroxy-4-(3-hydroxypropoxy)benzaldehyde
CID 86617706
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate
CID 7061084
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
N-[4-[[(1R)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-4-(cyclohexylmethyl)piperazine-1-carboxamide
CID 143182217
N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 76607531
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-N-cyclopropylbenzamide
CID 56883556

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde?
The IUPAC name of 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde (CID 11917394) is 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde.
What is the SMILES notation for 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde?
The canonical SMILES for 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde is O=Cc1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1O.
What is the InChIKey of 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde?
The InChIKey is ZHLARUGYDIKKSN-GOEBONIOSA-N. The full InChI is InChI=1S/C17H23NO3/c19-11-13-6-7-15(10-17(13)20)21-12-14-4-3-9-18-8-2-1-5-16(14)18/h6-7,10-11,14,16,20H,1-5,8-9,12H2/t14-,16+/m0/s1.
What are the key properties of 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde?
4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde has a molecular weight of 289.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde is sourced from PubChem (CID 11917394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).