(6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C31H36N2O3 — CID 122512628

IUPAC(6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(C3CCC3)nc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C31H36N2O3/c1-22(23-12-14-24(15-13-23)26-16-17-28(32-20-26)25-8-7-9-25)33-19-18-31(36-29(33)34,21-30(2,3)35)27-10-5-4-6-11-27/h4-6,10-17,20,22,25,35H,7-9,18-19,21H2,1-3H3/t22-,31-/m0/s1
InChIKeyMUIQCYBFUSCQTL-UGDMGKLASA-N
MW484.64 g/mol
LogP6.98
Rot. Bonds7

About (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 122512628) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID122512628
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name(6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(C3CCC3)nc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C31H36N2O3/c1-22(23-12-14-24(15-13-23)26-16-17-28(32-20-26)25-8-7-9-25)33-19-18-31(36-29(33)34,21-30(2,3)35)27-10-5-4-6-11-27/h4-6,10-17,20,22,25,35H,7-9,18-19,21H2,1-3H3/t22-,31-/m0/s1
InChIKeyMUIQCYBFUSCQTL-UGDMGKLASA-N
XLogP6.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 122512628) is (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(C3CCC3)nc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is MUIQCYBFUSCQTL-UGDMGKLASA-N. The full InChI is InChI=1S/C31H36N2O3/c1-22(23-12-14-24(15-13-23)26-16-17-28(32-20-26)25-8-7-9-25)33-19-18-31(36-29(33)34,21-30(2,3)35)27-10-5-4-6-11-27/h4-6,10-17,20,22,25,35H,7-9,18-19,21H2,1-3H3/t22-,31-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 484.64 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 122512628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).