2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile

C28H29N3O3 — CID 90339590

IUPAC2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile
SMILESC[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)C1NCC(CC(C)(C)C#N)(c2ccccc2)OC1=O
InChIInChI=1S/C28H29N3O3/c1-19(20-9-11-21(12-10-20)22-13-14-24(32)30-15-22)25-26(33)34-28(18-31-25,16-27(2,3)17-29)23-7-5-4-6-8-23/h4-15,19,25,31H,16,18H2,1-3H3,(H,30,32)/t19-,25?,28?/m0/s1
InChIKeyCROHSMZBRRDEGO-POXNRCKMSA-N
MW455.56 g/mol
LogP4.50
Rot. Bonds6

About 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile

2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile (PubChem CID 90339590) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile
PubChem CID90339590
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile
SMILESC[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)C1NCC(CC(C)(C)C#N)(c2ccccc2)OC1=O
InChIInChI=1S/C28H29N3O3/c1-19(20-9-11-21(12-10-20)22-13-14-24(32)30-15-22)25-26(33)34-28(18-31-25,16-27(2,3)17-29)23-7-5-4-6-8-23/h4-15,19,25,31H,16,18H2,1-3H3,(H,30,32)/t19-,25?,28?/m0/s1
InChIKeyCROHSMZBRRDEGO-POXNRCKMSA-N
XLogP4.50
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile (CID 90339590) is 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile is C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)C1NCC(CC(C)(C)C#N)(c2ccccc2)OC1=O.
What is the InChIKey of 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile?
The InChIKey is CROHSMZBRRDEGO-POXNRCKMSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19(20-9-11-21(12-10-20)22-13-14-24(32)30-15-22)25-26(33)34-28(18-31-25,16-27(2,3)17-29)23-7-5-4-6-8-23/h4-15,19,25,31H,16,18H2,1-3H3,(H,30,32)/t19-,25?,28?/m0/s1.
What are the key properties of 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile?
2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile has a molecular weight of 455.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[6-oxo-5-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-phenylmorpholin-2-yl]propanenitrile is sourced from PubChem (CID 90339590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).