(5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one

C27H32N2O4 — CID 70970308

IUPAC(5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1C[C@@](CC(C)(C)O)(C2=CCCC=C2)OC1=O
InChIInChI=1S/C27H32N2O4/c1-19(20-10-12-21(13-11-20)22-14-15-28(4)24(30)16-22)29-18-27(33-25(29)31,17-26(2,3)32)23-8-6-5-7-9-23/h6,8-16,19,32H,5,7,17-18H2,1-4H3/t19-,27-/m0/s1
InChIKeyKLLUNLUZKFFTBY-PPHZAIPVSA-N
MW448.56 g/mol
LogP4.74
Rot. Bonds6

About (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one

(5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 70970308) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one
PubChem CID70970308
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1C[C@@](CC(C)(C)O)(C2=CCCC=C2)OC1=O
InChIInChI=1S/C27H32N2O4/c1-19(20-10-12-21(13-11-20)22-14-15-28(4)24(30)16-22)29-18-27(33-25(29)31,17-26(2,3)32)23-8-6-5-7-9-23/h6,8-16,19,32H,5,7,17-18H2,1-4H3/t19-,27-/m0/s1
InChIKeyKLLUNLUZKFFTBY-PPHZAIPVSA-N
XLogP4.74
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one (CID 70970308) is (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one is C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1C[C@@](CC(C)(C)O)(C2=CCCC=C2)OC1=O.
What is the InChIKey of (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is KLLUNLUZKFFTBY-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-19(20-10-12-21(13-11-20)22-14-15-28(4)24(30)16-22)29-18-27(33-25(29)31,17-26(2,3)32)23-8-6-5-7-9-23/h6,8-16,19,32H,5,7,17-18H2,1-4H3/t19-,27-/m0/s1.
What are the key properties of (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one?
(5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 448.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-cyclohexa-1,5-dien-1-yl-5-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70970308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).