(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine

C20H28N4O3 — CID 95130911

IUPAC(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine
SMILESCC(C)c1nc([C@@H](C)N2C[C@@H](C)O[C@@H](C)C2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H28N4O3/c1-12(2)19-21-20(15(5)23-9-13(3)27-14(4)10-23)24(22-19)16-6-7-17-18(8-16)26-11-25-17/h6-8,12-15H,9-11H2,1-5H3/t13-,14+,15-/m1/s1
InChIKeyMAADYYNCTNZYNX-QLFBSQMISA-N
MW372.47 g/mol
LogP3.29
Rot. Bonds4

About (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine

(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine (PubChem CID 95130911) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine
PubChem CID95130911
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine
SMILESCC(C)c1nc([C@@H](C)N2C[C@@H](C)O[C@@H](C)C2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H28N4O3/c1-12(2)19-21-20(15(5)23-9-13(3)27-14(4)10-23)24(22-19)16-6-7-17-18(8-16)26-11-25-17/h6-8,12-15H,9-11H2,1-5H3/t13-,14+,15-/m1/s1
InChIKeyMAADYYNCTNZYNX-QLFBSQMISA-N
XLogP3.29
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
CID 97446022
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(R)-ethylsulfinyl]ethyl]-3-propan-2-yl-1,2,4-triazole
CID 95126053
1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
CID 95137669
1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 95119618
1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
CID 97272502
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine
CID 95125634
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360335
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51326046
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360336
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39349138

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine (CID 95130911) is (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine is CC(C)c1nc([C@@H](C)N2C[C@@H](C)O[C@@H](C)C2)n(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine?
The InChIKey is MAADYYNCTNZYNX-QLFBSQMISA-N. The full InChI is InChI=1S/C20H28N4O3/c1-12(2)19-21-20(15(5)23-9-13(3)27-14(4)10-23)24(22-19)16-6-7-17-18(8-16)26-11-25-17/h6-8,12-15H,9-11H2,1-5H3/t13-,14+,15-/m1/s1.
What are the key properties of (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine has a molecular weight of 372.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 95130911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).