(5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one

C20H28N4O2 — CID 157016084

IUPAC(5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one
SMILESCc1nc([C@H]2OCC(=O)N(C(C)C)[C@@H]2c2ccccc2)n(C(C)(C)C)n1
InChIInChI=1S/C20H28N4O2/c1-13(2)23-16(25)12-26-18(17(23)15-10-8-7-9-11-15)19-21-14(3)22-24(19)20(4,5)6/h7-11,13,17-18H,12H2,1-6H3/t17-,18+/m1/s1
InChIKeyKVJACUVYMMMWDE-MSOLQXFVSA-N
MW356.47 g/mol
LogP3.39
Rot. Bonds3

About (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one

(5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one (PubChem CID 157016084) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one
PubChem CID157016084
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one
SMILESCc1nc([C@H]2OCC(=O)N(C(C)C)[C@@H]2c2ccccc2)n(C(C)(C)C)n1
InChIInChI=1S/C20H28N4O2/c1-13(2)23-16(25)12-26-18(17(23)15-10-8-7-9-11-15)19-21-14(3)22-24(19)20(4,5)6/h7-11,13,17-18H,12H2,1-6H3/t17-,18+/m1/s1
InChIKeyKVJACUVYMMMWDE-MSOLQXFVSA-N
XLogP3.39
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one?
The IUPAC name of (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one (CID 157016084) is (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one.
What is the SMILES notation for (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one?
The canonical SMILES for (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one is Cc1nc([C@H]2OCC(=O)N(C(C)C)[C@@H]2c2ccccc2)n(C(C)(C)C)n1.
What is the InChIKey of (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one?
The InChIKey is KVJACUVYMMMWDE-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13(2)23-16(25)12-26-18(17(23)15-10-8-7-9-11-15)19-21-14(3)22-24(19)20(4,5)6/h7-11,13,17-18H,12H2,1-6H3/t17-,18+/m1/s1.
What are the key properties of (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one?
(5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one has a molecular weight of 356.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-phenyl-4-propan-2-ylmorpholin-3-one is sourced from PubChem (CID 157016084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).