(5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole

C10H15NO — CID 167037368

IUPAC(5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole
SMILESCOC1c2c[nH]cc2CC[C@@H]1C
InChIInChI=1S/C10H15NO/c1-7-3-4-8-5-11-6-9(8)10(7)12-2/h5-7,10-11H,3-4H2,1-2H3/t7-,10?/m0/s1
InChIKeyGCPVAYDSNKRGIL-BYDSUWOYSA-N
MW165.24 g/mol
LogP2.28
Rot. Bonds1

About (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole

(5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole (PubChem CID 167037368) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole.

Molecular Properties

Compound Name(5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole
PubChem CID167037368
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole
SMILESCOC1c2c[nH]cc2CC[C@@H]1C
InChIInChI=1S/C10H15NO/c1-7-3-4-8-5-11-6-9(8)10(7)12-2/h5-7,10-11H,3-4H2,1-2H3/t7-,10?/m0/s1
InChIKeyGCPVAYDSNKRGIL-BYDSUWOYSA-N
XLogP2.28
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole?
The IUPAC name of (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole (CID 167037368) is (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole.
What is the SMILES notation for (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole?
The canonical SMILES for (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole is COC1c2c[nH]cc2CC[C@@H]1C.
What is the InChIKey of (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole?
The InChIKey is GCPVAYDSNKRGIL-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-3-4-8-5-11-6-9(8)10(7)12-2/h5-7,10-11H,3-4H2,1-2H3/t7-,10?/m0/s1.
What are the key properties of (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole?
(5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole has a molecular weight of 165.24 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-methoxy-5-methyl-4,5,6,7-tetrahydro-2H-isoindole is sourced from PubChem (CID 167037368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).