(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine

C52H68N4O4 — CID 165068397

IUPAC(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
SMILESCc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1.Cc1ccc2c(c1)CCO[C@@H]2[C@H]1CCN1.Cc1ccc2c(c1)CCO[C@H]2[C@@H]1CCN1.Cc1ccc2c(c1)CCO[C@H]2[C@H]1CCN1
InChIInChI=1S/4C13H17NO/c4*1-9-2-3-11-10(8-9)5-7-15-13(11)12-4-6-14-12/h4*2-3,8,12-14H,4-7H2,1H3/t2*12-,13+;2*12-,13-/m1010/s1
InChIKeySIPLEAOEPXQPMC-FSCVMSEGSA-N
MW813.14 g/mol
LogP7.88
Rot. Bonds4

About (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine

(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine (PubChem CID 165068397) has the molecular formula C52H68N4O4 and a molecular weight of 813.14 g/mol. Its IUPAC name is (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine.

Molecular Properties

Compound Name(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
PubChem CID165068397
Molecular FormulaC52H68N4O4
Molecular Weight813.14 g/mol
Exact Mass812.52
IUPAC Name(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
SMILESCc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1.Cc1ccc2c(c1)CCO[C@@H]2[C@H]1CCN1.Cc1ccc2c(c1)CCO[C@H]2[C@@H]1CCN1.Cc1ccc2c(c1)CCO[C@H]2[C@H]1CCN1
InChIInChI=1S/4C13H17NO/c4*1-9-2-3-11-10(8-9)5-7-15-13(11)12-4-6-14-12/h4*2-3,8,12-14H,4-7H2,1H3/t2*12-,13+;2*12-,13-/m1010/s1
InChIKeySIPLEAOEPXQPMC-FSCVMSEGSA-N
XLogP7.88
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.14
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 165068401
(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 158515907
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
(2R)-2-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456753
2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456666
(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122493937
(1S)-6-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 42054854
1-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 45158331
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
6-methyl-1-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 52983529
(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
CID 122456791
ethane;5-methyl-2,3-dihydro-1H-inden-1-amine;1,3-xylene
CID 162687970

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The IUPAC name of (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine (CID 165068397) is (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine.
What is the SMILES notation for (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The canonical SMILES for (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine is Cc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1.Cc1ccc2c(c1)CCO[C@@H]2[C@H]1CCN1.Cc1ccc2c(c1)CCO[C@H]2[C@@H]1CCN1.Cc1ccc2c(c1)CCO[C@H]2[C@H]1CCN1.
What is the InChIKey of (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The InChIKey is SIPLEAOEPXQPMC-FSCVMSEGSA-N. The full InChI is InChI=1S/4C13H17NO/c4*1-9-2-3-11-10(8-9)5-7-15-13(11)12-4-6-14-12/h4*2-3,8,12-14H,4-7H2,1H3/t2*12-,13+;2*12-,13-/m1010/s1.
What are the key properties of (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine?
(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine has a molecular weight of 813.14 g/mol, XLogP of 7.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine is sourced from PubChem (CID 165068397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).