N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide

C30H37N3O5S — CID 59635803

IUPACN-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)N(C)S(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C30H37N3O5S/c1-22(23-12-14-24(15-13-23)25-16-17-27(34)31(4)20-25)33-19-18-30(38-28(33)35,26-10-8-7-9-11-26)21-29(2,3)32(5)39(6,36)37/h7-17,20,22H,18-19,21H2,1-6H3/t22-,30-/m0/s1
InChIKeyUOFHAKNWIMSZCG-CHJDUVSTSA-N
MW551.71 g/mol
LogP4.91
Rot. Bonds8

About N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide

N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide (PubChem CID 59635803) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
PubChem CID59635803
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC NameN-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)N(C)S(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C30H37N3O5S/c1-22(23-12-14-24(15-13-23)25-16-17-27(34)31(4)20-25)33-19-18-30(38-28(33)35,26-10-8-7-9-11-26)21-29(2,3)32(5)39(6,36)37/h7-17,20,22H,18-19,21H2,1-6H3/t22-,30-/m0/s1
InChIKeyUOFHAKNWIMSZCG-CHJDUVSTSA-N
XLogP4.91
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide (CID 59635803) is N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)N(C)S(C)(=O)=O)(c2ccccc2)OC1=O.
What is the InChIKey of N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The InChIKey is UOFHAKNWIMSZCG-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-22(23-12-14-24(15-13-23)25-16-17-27(34)31(4)20-25)33-19-18-30(38-28(33)35,26-10-8-7-9-11-26)21-29(2,3)32(5)39(6,36)37/h7-17,20,22H,18-19,21H2,1-6H3/t22-,30-/m0/s1.
What are the key properties of N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide has a molecular weight of 551.71 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 59635803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).