(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one

C20H28N4O4 — CID 157013926

IUPAC(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one
SMILESCCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(C(C)(C)C)n1
InChIInChI=1S/C20H28N4O4/c1-7-15-21-19(24(23-15)20(2,3)4)18-17(22-16(25)11-28-18)12-8-9-13(26-5)14(10-12)27-6/h8-10,17-18H,7,11H2,1-6H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyWTIAMOQGDGSNMC-MSOLQXFVSA-N
MW388.47 g/mol
LogP2.54
Rot. Bonds5

About (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one

(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one (PubChem CID 157013926) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one
PubChem CID157013926
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one
SMILESCCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(C(C)(C)C)n1
InChIInChI=1S/C20H28N4O4/c1-7-15-21-19(24(23-15)20(2,3)4)18-17(22-16(25)11-28-18)12-8-9-13(26-5)14(10-12)27-6/h8-10,17-18H,7,11H2,1-6H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyWTIAMOQGDGSNMC-MSOLQXFVSA-N
XLogP2.54
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one?
The IUPAC name of (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one (CID 157013926) is (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one.
What is the SMILES notation for (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one?
The canonical SMILES for (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one is CCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(C(C)(C)C)n1.
What is the InChIKey of (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one?
The InChIKey is WTIAMOQGDGSNMC-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-7-15-21-19(24(23-15)20(2,3)4)18-17(22-16(25)11-28-18)12-8-9-13(26-5)14(10-12)27-6/h8-10,17-18H,7,11H2,1-6H3,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one?
(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one has a molecular weight of 388.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one is sourced from PubChem (CID 157013926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).