4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

C19H31N3O2S — CID 72855153

IUPAC4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1nccs1)C2
InChIInChI=1S/C19H31N3O2S/c1-23-15-19-4-2-17(22-7-9-24-10-8-22)12-16(19)3-6-21(14-19)13-18-20-5-11-25-18/h5,11,16-17H,2-4,6-10,12-15H2,1H3/t16-,17-,19+/m1/s1
InChIKeyMXEKNEHILFIXBE-LMMKCTJWSA-N
MW365.54 g/mol
LogP2.48
Rot. Bonds5

About 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 72855153) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.

Molecular Properties

Compound Name4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID72855153
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1nccs1)C2
InChIInChI=1S/C19H31N3O2S/c1-23-15-19-4-2-17(22-7-9-24-10-8-22)12-16(19)3-6-21(14-19)13-18-20-5-11-25-18/h5,11,16-17H,2-4,6-10,12-15H2,1H3/t16-,17-,19+/m1/s1
InChIKeyMXEKNEHILFIXBE-LMMKCTJWSA-N
XLogP2.48
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The IUPAC name of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 72855153) is 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.
What is the SMILES notation for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The canonical SMILES for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1nccs1)C2.
What is the InChIKey of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is MXEKNEHILFIXBE-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-23-15-19-4-2-17(22-7-9-24-10-8-22)12-16(19)3-6-21(14-19)13-18-20-5-11-25-18/h5,11,16-17H,2-4,6-10,12-15H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine has a molecular weight of 365.54 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 72855153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).