10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C22H28N2O2 — CID 135079036

IUPAC10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=CCC/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C
InChIInChI=1S/C22H28N2O2/c1-4-5-11-18(14-16-9-7-6-8-10-16)23-24-20(25)26-19-15-17-12-13-22(19,24)21(17,2)3/h4,6-10,17,19H,1,5,11-15H2,2-3H3/b23-18+
InChIKeyMGBIEJKVAJKUFO-PTGBLXJZSA-N
MW352.48 g/mol
LogP4.95
Rot. Bonds6

About 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 135079036) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID135079036
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=CCC/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C
InChIInChI=1S/C22H28N2O2/c1-4-5-11-18(14-16-9-7-6-8-10-16)23-24-20(25)26-19-15-17-12-13-22(19,24)21(17,2)3/h4,6-10,17,19H,1,5,11-15H2,2-3H3/b23-18+
InChIKeyMGBIEJKVAJKUFO-PTGBLXJZSA-N
XLogP4.95
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 53362631
(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-5-phenylsulfanylpent-4-en-1-one
CID 10046774
(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one
CID 10905978
[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate
CID 15370342
(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhept-4-en-1-one
CID 10245650
1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]ethanone
CID 10263649
5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one
CID 102259695
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 174305040
2-phenyl-1-[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]ethanone
CID 7054018
benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium
CID 102206523
(5R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,3-oxazolidin-2-one
CID 110157713
ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate
CID 11280148

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 135079036) is 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is C=CCC/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C.
What is the InChIKey of 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is MGBIEJKVAJKUFO-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-5-11-18(14-16-9-7-6-8-10-16)23-24-20(25)26-19-15-17-12-13-22(19,24)21(17,2)3/h4,6-10,17,19H,1,5,11-15H2,2-3H3/b23-18+.
What are the key properties of 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 352.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 135079036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).