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

C20H31NO2 — CID 44515112

IUPAC(1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCCCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIInChI=1S/C20H31NO2/c1-3-4-5-8-13-21-14-9-12-20(16-21)18-11-7-6-10-17(18)15-19(22-2)23-20/h6-7,10-11,19H,3-5,8-9,12-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyPDZIFOILZWGZSR-WOJBJXKFSA-N
MW317.47 g/mol
LogP4.10
Rot. Bonds6

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

(1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] (PubChem CID 44515112) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine].

Molecular Properties

Compound Name(1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
PubChem CID44515112
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCCCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIInChI=1S/C20H31NO2/c1-3-4-5-8-13-21-14-9-12-20(16-21)18-11-7-6-10-17(18)15-19(22-2)23-20/h6-7,10-11,19H,3-5,8-9,12-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyPDZIFOILZWGZSR-WOJBJXKFSA-N
XLogP4.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The IUPAC name of (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] (CID 44515112) is (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine].
What is the SMILES notation for (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The canonical SMILES for (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] is CCCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12.
What is the InChIKey of (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The InChIKey is PDZIFOILZWGZSR-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-4-5-8-13-21-14-9-12-20(16-21)18-11-7-6-10-17(18)15-19(22-2)23-20/h6-7,10-11,19H,3-5,8-9,12-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
(1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] has a molecular weight of 317.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1'-hexyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] is sourced from PubChem (CID 44515112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).