6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

C20H22N2O — CID 4632079

IUPAC6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESCC12CN(C(=O)C=Cc3ccccc3)C3(C#N)CC1CCC23C
InChIInChI=1S/C20H22N2O/c1-18-14-22(17(23)9-8-15-6-4-3-5-7-15)20(13-21)12-16(18)10-11-19(18,20)2/h3-9,16H,10-12,14H2,1-2H3
InChIKeyTWXCSCAEJMCBEC-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.63
Rot. Bonds2

About 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (PubChem CID 4632079) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
PubChem CID4632079
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESCC12CN(C(=O)C=Cc3ccccc3)C3(C#N)CC1CCC23C
InChIInChI=1S/C20H22N2O/c1-18-14-22(17(23)9-8-15-6-4-3-5-7-15)20(13-21)12-16(18)10-11-19(18,20)2/h3-9,16H,10-12,14H2,1-2H3
InChIKeyTWXCSCAEJMCBEC-UHFFFAOYSA-N
XLogP3.63
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 67727092
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
1-[(5R,9R)-9-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-phenylprop-2-en-1-one
CID 171148311
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 91487080
N,N-bis(cyanomethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47090845
N-(1-cyanocyclobutyl)-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 71883038
N-(1-cyanocyclobutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 75364452
(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one
CID 97416089
1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one
CID 150421939
(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
CID 2384854

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The IUPAC name of 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (CID 4632079) is 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.
What is the SMILES notation for 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The canonical SMILES for 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is CC12CN(C(=O)C=Cc3ccccc3)C3(C#N)CC1CCC23C.
What is the InChIKey of 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The InChIKey is TWXCSCAEJMCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-18-14-22(17(23)9-8-15-6-4-3-5-7-15)20(13-21)12-16(18)10-11-19(18,20)2/h3-9,16H,10-12,14H2,1-2H3.
What are the key properties of 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is sourced from PubChem (CID 4632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).