6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C29H35NO5 — CID 66869906

IUPAC6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(C#CC2(O)CCOCC2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H35NO5/c1-22(24-11-9-23(10-12-24)13-14-28(33)16-19-34-20-17-28)30-18-15-29(35-26(30)31,21-27(2,3)32)25-7-5-4-6-8-25/h4-12,22,32-33H,15-21H2,1-3H3/t22-,29?/m0/s1
InChIKeyXBKLHTRZFNPZBA-RBQQCVMASA-N
MW477.60 g/mol
LogP4.54
Rot. Bonds5

About 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 66869906) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID66869906
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(C#CC2(O)CCOCC2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H35NO5/c1-22(24-11-9-23(10-12-24)13-14-28(33)16-19-34-20-17-28)30-18-15-29(35-26(30)31,21-27(2,3)32)25-7-5-4-6-8-25/h4-12,22,32-33H,15-21H2,1-3H3/t22-,29?/m0/s1
InChIKeyXBKLHTRZFNPZBA-RBQQCVMASA-N
XLogP4.54
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 66869906) is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(C#CC2(O)CCOCC2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is XBKLHTRZFNPZBA-RBQQCVMASA-N. The full InChI is InChI=1S/C29H35NO5/c1-22(24-11-9-23(10-12-24)13-14-28(33)16-19-34-20-17-28)30-18-15-29(35-26(30)31,21-27(2,3)32)25-7-5-4-6-8-25/h4-12,22,32-33H,15-21H2,1-3H3/t22-,29?/m0/s1.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 477.60 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66869906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).