(1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]

C22H27NO2 — CID 44514804

IUPAC(1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCO[C@H]1Cc2ccccc2[C@]2(CCCN(CCc3ccccc3)C2)O1
InChIInChI=1S/C22H27NO2/c1-24-21-16-19-10-5-6-11-20(19)22(25-21)13-7-14-23(17-22)15-12-18-8-3-2-4-9-18/h2-6,8-11,21H,7,12-17H2,1H3/t21-,22-/m1/s1
InChIKeyMPYFPWRZHBPIGT-FGZHOGPDSA-N
MW337.46 g/mol
LogP3.77
Rot. Bonds4

About (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]

(1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine] (PubChem CID 44514804) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine].

Molecular Properties

Compound Name(1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]
PubChem CID44514804
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCO[C@H]1Cc2ccccc2[C@]2(CCCN(CCc3ccccc3)C2)O1
InChIInChI=1S/C22H27NO2/c1-24-21-16-19-10-5-6-11-20(19)22(25-21)13-7-14-23(17-22)15-12-18-8-3-2-4-9-18/h2-6,8-11,21H,7,12-17H2,1H3/t21-,22-/m1/s1
InChIKeyMPYFPWRZHBPIGT-FGZHOGPDSA-N
XLogP3.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]?
The IUPAC name of (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine] (CID 44514804) is (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine].
What is the SMILES notation for (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]?
The canonical SMILES for (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine] is CO[C@H]1Cc2ccccc2[C@]2(CCCN(CCc3ccccc3)C2)O1.
What is the InChIKey of (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]?
The InChIKey is MPYFPWRZHBPIGT-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H27NO2/c1-24-21-16-19-10-5-6-11-20(19)22(25-21)13-7-14-23(17-22)15-12-18-8-3-2-4-9-18/h2-6,8-11,21H,7,12-17H2,1H3/t21-,22-/m1/s1.
What are the key properties of (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine]?
(1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine] has a molecular weight of 337.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-piperidine] is sourced from PubChem (CID 44514804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).