[[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate

C26H25ClN2O4 — CID 158664437

IUPAC[[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate
SMILESCC(=O)OC(c1ccncc1)[C@@H]1OC(c2ccc(Cl)cc2)C(c2ccc(C)cc2)N(C)C1=O
InChIInChI=1S/C26H25ClN2O4/c1-16-4-6-18(7-5-16)22-23(19-8-10-21(27)11-9-19)33-25(26(31)29(22)3)24(32-17(2)30)20-12-14-28-15-13-20/h4-15,22-25H,1-3H3/t22?,23?,24?,25-/m0/s1
InChIKeyIDEBWZVUSOUOCQ-DGGBHQDZSA-N
MW464.95 g/mol
LogP4.99
Rot. Bonds5

About [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate

[[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate (PubChem CID 158664437) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate.

Molecular Properties

Compound Name[[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate
PubChem CID158664437
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name[[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate
SMILESCC(=O)OC(c1ccncc1)[C@@H]1OC(c2ccc(Cl)cc2)C(c2ccc(C)cc2)N(C)C1=O
InChIInChI=1S/C26H25ClN2O4/c1-16-4-6-18(7-5-16)22-23(19-8-10-21(27)11-9-19)33-25(26(31)29(22)3)24(32-17(2)30)20-12-14-28-15-13-20/h4-15,22-25H,1-3H3/t22?,23?,24?,25-/m0/s1
InChIKeyIDEBWZVUSOUOCQ-DGGBHQDZSA-N
XLogP4.99
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-bis(4-chlorophenyl)-2-[hydroxy(pyridin-4-yl)methyl]-4-methylmorpholin-3-one
CID 123700423
(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(R)-hydroxy(pyridin-4-yl)methyl]-4-methylmorpholin-3-one
CID 118622941
2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 118622976
ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013
ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 146965949
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-prop-2-enylmorpholin-3-one
CID 118622892
methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate
CID 90357542
4-[[(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzamide
CID 90357357
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 163942971
(5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one
CID 90371867
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-methylmorpholin-3-one
CID 90357790

Frequently Asked Questions

What is the IUPAC name of [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate?
The IUPAC name of [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate (CID 158664437) is [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate.
What is the SMILES notation for [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate?
The canonical SMILES for [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate is CC(=O)OC(c1ccncc1)[C@@H]1OC(c2ccc(Cl)cc2)C(c2ccc(C)cc2)N(C)C1=O.
What is the InChIKey of [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate?
The InChIKey is IDEBWZVUSOUOCQ-DGGBHQDZSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-16-4-6-18(7-5-16)22-23(19-8-10-21(27)11-9-19)33-25(26(31)29(22)3)24(32-17(2)30)20-12-14-28-15-13-20/h4-15,22-25H,1-3H3/t22?,23?,24?,25-/m0/s1.
What are the key properties of [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate?
[[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate has a molecular weight of 464.95 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-6-(4-chlorophenyl)-4-methyl-5-(4-methylphenyl)-3-oxomorpholin-2-yl]-pyridin-4-ylmethyl] acetate is sourced from PubChem (CID 158664437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).