(3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile

C23H24N2O5 — CID 10669166

IUPAC(3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile
SMILESCOc1ccc(C[C@@H](CC#N)C(=O)N2C(=O)O[C@H](c3ccccc3)[C@@H]2C)cc1OC
InChIInChI=1S/C23H24N2O5/c1-15-21(17-7-5-4-6-8-17)30-23(27)25(15)22(26)18(11-12-24)13-16-9-10-19(28-2)20(14-16)29-3/h4-10,14-15,18,21H,11,13H2,1-3H3/t15-,18+,21-/m0/s1
InChIKeyKNZMASHEIQJHPC-KLHJMIIUSA-N
MW408.45 g/mol
LogP3.88
Rot. Bonds7

About (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile

(3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile (PubChem CID 10669166) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile.

Molecular Properties

Compound Name(3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile
PubChem CID10669166
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile
SMILESCOc1ccc(C[C@@H](CC#N)C(=O)N2C(=O)O[C@H](c3ccccc3)[C@@H]2C)cc1OC
InChIInChI=1S/C23H24N2O5/c1-15-21(17-7-5-4-6-8-17)30-23(27)25(15)22(26)18(11-12-24)13-16-9-10-19(28-2)20(14-16)29-3/h4-10,14-15,18,21H,11,13H2,1-3H3/t15-,18+,21-/m0/s1
InChIKeyKNZMASHEIQJHPC-KLHJMIIUSA-N
XLogP3.88
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile
CID 118499354
(4R,5S)-3-[(2S)-2-methoxy-3-phenylmethoxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10981479
4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
CID 14470147
4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349112
(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid
CID 70989439
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 159219902
(4R,5S)-3-[(2R)-2-hydroxypent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13461729
(4R,5S)-3-[(2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11176533
(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11806905
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile?
The IUPAC name of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile (CID 10669166) is (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile.
What is the SMILES notation for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile?
The canonical SMILES for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile is COc1ccc(C[C@@H](CC#N)C(=O)N2C(=O)O[C@H](c3ccccc3)[C@@H]2C)cc1OC.
What is the InChIKey of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile?
The InChIKey is KNZMASHEIQJHPC-KLHJMIIUSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-15-21(17-7-5-4-6-8-17)30-23(27)25(15)22(26)18(11-12-24)13-16-9-10-19(28-2)20(14-16)29-3/h4-10,14-15,18,21H,11,13H2,1-3H3/t15-,18+,21-/m0/s1.
What are the key properties of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile?
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile has a molecular weight of 408.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile is sourced from PubChem (CID 10669166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).