(6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C25H31N3O4 — CID 68726926

IUPAC(6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1cccc(OCC(=O)N2CCNCC2)c1)N1CC[C@@](C)(c2ccccc2)OC1=O
InChIInChI=1S/C25H31N3O4/c1-19(28-14-11-25(2,32-24(28)30)21-8-4-3-5-9-21)20-7-6-10-22(17-20)31-18-23(29)27-15-12-26-13-16-27/h3-10,17,19,26H,11-16,18H2,1-2H3/t19-,25-/m0/s1
InChIKeyWHFAYDWOCGWLNV-DFBJGRDBSA-N
MW437.54 g/mol
LogP3.32
Rot. Bonds6

About (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 68726926) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID68726926
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1cccc(OCC(=O)N2CCNCC2)c1)N1CC[C@@](C)(c2ccccc2)OC1=O
InChIInChI=1S/C25H31N3O4/c1-19(28-14-11-25(2,32-24(28)30)21-8-4-3-5-9-21)20-7-6-10-22(17-20)31-18-23(29)27-15-12-26-13-16-27/h3-10,17,19,26H,11-16,18H2,1-2H3/t19-,25-/m0/s1
InChIKeyWHFAYDWOCGWLNV-DFBJGRDBSA-N
XLogP3.32
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(1S)-1-[(6R)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetic acid
CID 66857552
ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate
CID 66857031
(6R)-3-[(1S)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 68725051
3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane
CID 159792259
(6S)-6-methyl-6-(3-methylphenyl)-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
CID 68726892
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
N,N-dimethyl-3-(2-oxo-2-piperazin-1-ylethoxy)benzamide
CID 28916795
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
(6S)-6-methyl-6-(2-methylphenyl)-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
CID 68725837
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 68726926) is (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1cccc(OCC(=O)N2CCNCC2)c1)N1CC[C@@](C)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is WHFAYDWOCGWLNV-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-19(28-14-11-25(2,32-24(28)30)21-8-4-3-5-9-21)20-7-6-10-22(17-20)31-18-23(29)27-15-12-26-13-16-27/h3-10,17,19,26H,11-16,18H2,1-2H3/t19-,25-/m0/s1.
What are the key properties of (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 437.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 68726926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).