(6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C29H30N2O3 — CID 73427554

IUPAC(6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC#CC(C)(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1
InChIInChI=1S/C29H30N2O3/c1-5-28(3,4)20-29(25-9-7-6-8-10-25)17-18-31(27(33)34-29)21(2)22-11-13-23(14-12-22)24-15-16-26(32)30-19-24/h1,6-16,19,21H,17-18,20H2,2-4H3,(H,30,32)/t21-,29-/m0/s1
InChIKeyUNNIETXFEWYLRH-LGGPFLRQSA-N
MW454.57 g/mol
LogP5.89
Rot. Bonds6

About (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

(6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 73427554) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID73427554
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC#CC(C)(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1
InChIInChI=1S/C29H30N2O3/c1-5-28(3,4)20-29(25-9-7-6-8-10-25)17-18-31(27(33)34-29)21(2)22-11-13-23(14-12-22)24-15-16-26(32)30-19-24/h1,6-16,19,21H,17-18,20H2,2-4H3,(H,30,32)/t21-,29-/m0/s1
InChIKeyUNNIETXFEWYLRH-LGGPFLRQSA-N
XLogP5.89
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 73427554) is (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C#CC(C)(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1.
What is the InChIKey of (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is UNNIETXFEWYLRH-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-5-28(3,4)20-29(25-9-7-6-8-10-25)17-18-31(27(33)34-29)21(2)22-11-13-23(14-12-22)24-15-16-26(32)30-19-24/h1,6-16,19,21H,17-18,20H2,2-4H3,(H,30,32)/t21-,29-/m0/s1.
What are the key properties of (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 454.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,2-dimethylbut-3-ynyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 73427554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).