(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one

C23H26Cl2N2O3 — CID 86282331

IUPAC(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one
SMILESCN1C(=O)[C@@H](CCN2CCOCC2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-26-21(16-2-6-18(24)7-3-16)22(17-4-8-19(25)9-5-17)30-20(23(26)28)10-11-27-12-14-29-15-13-27/h2-9,20-22H,10-15H2,1H3/t20-,21+,22-/m1/s1
InChIKeyISEMFQGMTRGCLK-BHIFYINESA-N
MW449.38 g/mol
LogP4.36
Rot. Bonds5

About (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one

(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one (PubChem CID 86282331) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one.

Molecular Properties

Compound Name(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one
PubChem CID86282331
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one
SMILESCN1C(=O)[C@@H](CCN2CCOCC2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-26-21(16-2-6-18(24)7-3-16)22(17-4-8-19(25)9-5-17)30-20(23(26)28)10-11-27-12-14-29-15-13-27/h2-9,20-22H,10-15H2,1H3/t20-,21+,22-/m1/s1
InChIKeyISEMFQGMTRGCLK-BHIFYINESA-N
XLogP4.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one?
The IUPAC name of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one (CID 86282331) is (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one.
What is the SMILES notation for (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one?
The canonical SMILES for (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one is CN1C(=O)[C@@H](CCN2CCOCC2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one?
The InChIKey is ISEMFQGMTRGCLK-BHIFYINESA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-26-21(16-2-6-18(24)7-3-16)22(17-4-8-19(25)9-5-17)30-20(23(26)28)10-11-27-12-14-29-15-13-27/h2-9,20-22H,10-15H2,1H3/t20-,21+,22-/m1/s1.
What are the key properties of (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one?
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one has a molecular weight of 449.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one is sourced from PubChem (CID 86282331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).