2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile

C32H31N3O3 — CID 98345681

IUPAC2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
SMILESN#CC(C#N)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@H](CN1CCOCC1)C(=O)c1ccccc1
InChIInChI=1S/C32H31N3O3/c33-21-24(22-34)20-28(31(36)26-12-6-2-7-13-26)30(25-10-4-1-5-11-25)29(23-35-16-18-38-19-17-35)32(37)27-14-8-3-9-15-27/h1-15,24,28-30H,16-20,23H2/t28-,29-,30+/m0/s1
InChIKeyYTSQGXDHOXDDRS-OIFRRMEBSA-N
MW505.62 g/mol
LogP5.15
Rot. Bonds11

About 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile

2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile (PubChem CID 98345681) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile.

Molecular Properties

Compound Name2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
PubChem CID98345681
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Name2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
SMILESN#CC(C#N)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@H](CN1CCOCC1)C(=O)c1ccccc1
InChIInChI=1S/C32H31N3O3/c33-21-24(22-34)20-28(31(36)26-12-6-2-7-13-26)30(25-10-4-1-5-11-25)29(23-35-16-18-38-19-17-35)32(37)27-14-8-3-9-15-27/h1-15,24,28-30H,16-20,23H2/t28-,29-,30+/m0/s1
InChIKeyYTSQGXDHOXDDRS-OIFRRMEBSA-N
XLogP5.15
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile with MolForge

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Related Compounds

3-Morpholin-4-yl-1-(4-phenylphenyl)propan-1-one;hydrochloride
CID 134103594
CID 6603036
CID 6603036
[3-(1-Morpholin-4-ylpropan-2-yl)phenyl]-phenylmethanone;hydrochloride
CID 12805103
3-(Morpholin-4-yl)-1,2-diphenylpropan-1-one
CID 208587
Cambridge id 5510292
CID 6603379
[3-(1-Morpholin-4-ylpropan-2-yl)phenyl]-phenylmethanone
CID 12805102
[3-[1-(2,6-Dimethylmorpholin-4-yl)propan-2-yl]phenyl]-phenylmethanone
CID 13268161
Valerophenone, 5-morpholino-2-phenyl-
CID 217580
1,8-Octanedione, 2,7-bis(4-morpholinylmethyl)-1,8-diphenyl-, dihydrochloride
CID 3071694
1-(4-Fluorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone
CID 659031
2,5-Bis(morpholin-4-ylmethyl)-1,6-diphenylhexane-1,6-dione
CID 657625
3-Morpholin-4-yl-1-[4-[4-(3-morpholin-4-ylpropanoyl)phenyl]phenyl]propan-1-one
CID 42602271

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile?
The IUPAC name of 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile (CID 98345681) is 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile.
What is the SMILES notation for 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile?
The canonical SMILES for 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile is N#CC(C#N)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@H](CN1CCOCC1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile?
The InChIKey is YTSQGXDHOXDDRS-OIFRRMEBSA-N. The full InChI is InChI=1S/C32H31N3O3/c33-21-24(22-34)20-28(31(36)26-12-6-2-7-13-26)30(25-10-4-1-5-11-25)29(23-35-16-18-38-19-17-35)32(37)27-14-8-3-9-15-27/h1-15,24,28-30H,16-20,23H2/t28-,29-,30+/m0/s1.
What are the key properties of 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile?
2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile has a molecular weight of 505.62 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile is sourced from PubChem (CID 98345681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).