(2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one

C21H24N2O4 — CID 139076959

IUPAC(2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one
SMILESCC[C@H]1C(=O)C[C@H](c2ccc(OC)cc2)N(N=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H24N2O4/c1-4-18-20(24)13-19(14-5-9-16(26-2)10-6-14)23(22-25)21(18)15-7-11-17(27-3)12-8-15/h5-12,18-19,21H,4,13H2,1-3H3/t18-,19+,21+/m0/s1
InChIKeyRWQFCSBWZFXGTK-QKNQBKEWSA-N
MW368.43 g/mol
LogP4.47
Rot. Bonds6

About (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one

(2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one (PubChem CID 139076959) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one.

Molecular Properties

Compound Name(2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one
PubChem CID139076959
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one
SMILESCC[C@H]1C(=O)C[C@H](c2ccc(OC)cc2)N(N=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H24N2O4/c1-4-18-20(24)13-19(14-5-9-16(26-2)10-6-14)23(22-25)21(18)15-7-11-17(27-3)12-8-15/h5-12,18-19,21H,4,13H2,1-3H3/t18-,19+,21+/m0/s1
InChIKeyRWQFCSBWZFXGTK-QKNQBKEWSA-N
XLogP4.47
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one
CID 14047057
(2S,4S)-2-(4-methoxyphenyl)-3-nitroso-4-phenyl-1,3-oxazolidine
CID 102477659
(2S,3R)-1,4-diethyl-2,3-bis(4-methoxyphenyl)piperazine
CID 11013665
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
4-(4-methoxyphenyl)-1,3-dimethylimidazolidin-2-one
CID 116982870
1-ethyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 141398583
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
(2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one
CID 139085589
(2R,3R,6S)-2,6-bis(4-methoxyphenyl)-3-propylpiperidin-4-one
CID 7104544
(2S)-2-(4-ethylphenyl)-1-(4-methoxyphenyl)-4-methyl-2,3-dihydropyridin-6-one
CID 164666356
4-amino-1-butan-2-yl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 82193106

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one?
The IUPAC name of (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one (CID 139076959) is (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one.
What is the SMILES notation for (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one?
The canonical SMILES for (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one is CC[C@H]1C(=O)C[C@H](c2ccc(OC)cc2)N(N=O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one?
The InChIKey is RWQFCSBWZFXGTK-QKNQBKEWSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-18-20(24)13-19(14-5-9-16(26-2)10-6-14)23(22-25)21(18)15-7-11-17(27-3)12-8-15/h5-12,18-19,21H,4,13H2,1-3H3/t18-,19+,21+/m0/s1.
What are the key properties of (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one?
(2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one has a molecular weight of 368.43 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one is sourced from PubChem (CID 139076959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).