(1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]

C21H25NO2 — CID 24781741

IUPAC(1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCO[C@@H]1Cc2ccccc2[C@@]2(CCCN(Cc3ccccc3)C2)O1
InChIInChI=1S/C21H25NO2/c1-23-20-14-18-10-5-6-11-19(18)21(24-20)12-7-13-22(16-21)15-17-8-3-2-4-9-17/h2-6,8-11,20H,7,12-16H2,1H3/t20-,21-/m0/s1
InChIKeyFGGLRQCCNIMLPM-SFTDATJTSA-N
MW323.44 g/mol
LogP3.72
Rot. Bonds3

About (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]

(1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] (PubChem CID 24781741) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine].

Molecular Properties

Compound Name(1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
PubChem CID24781741
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCO[C@@H]1Cc2ccccc2[C@@]2(CCCN(Cc3ccccc3)C2)O1
InChIInChI=1S/C21H25NO2/c1-23-20-14-18-10-5-6-11-19(18)21(24-20)12-7-13-22(16-21)15-17-8-3-2-4-9-17/h2-6,8-11,20H,7,12-16H2,1H3/t20-,21-/m0/s1
InChIKeyFGGLRQCCNIMLPM-SFTDATJTSA-N
XLogP3.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] with MolForge

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Related Compounds

1'-Benzylspiro[isochroman-1,4'-piperidine]
CID 10266413
Rac-1''-butyl-3-methoxyspiro[isochroman-1,3''-piperidine]
CID 24781745
1'-Benzyl-3-methoxyspiro[isochroman-1,4'-piperidine]
CID 10019102
1'-benzyl-3-methoxy-3H-spiro((2)benzofuran-1,4'-piperidine)
CID 10357986
1'-Butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 17747575
trans-3-Methoxy-1''-(2-phenylethyl)-3,4-dihydrospiro[[2]benzopyran-1,3''-piperidine]
CID 24781742
1'-Benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 24781896
3-Methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 24781897
3-Methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 24781898
3-Methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 24781899
cis-3-Methoxy-1''-(2-phenylethyl)-3,4-dihydrospiro[[2]benzopyran-1,3''-piperidine]
CID 44514804
(1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 44515111

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The IUPAC name of (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] (CID 24781741) is (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine].
What is the SMILES notation for (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The canonical SMILES for (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] is CO[C@@H]1Cc2ccccc2[C@@]2(CCCN(Cc3ccccc3)C2)O1.
What is the InChIKey of (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The InChIKey is FGGLRQCCNIMLPM-SFTDATJTSA-N. The full InChI is InChI=1S/C21H25NO2/c1-23-20-14-18-10-5-6-11-19(18)21(24-20)12-7-13-22(16-21)15-17-8-3-2-4-9-17/h2-6,8-11,20H,7,12-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
(1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] has a molecular weight of 323.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] is sourced from PubChem (CID 24781741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).